(5-chloro-1,3-benzothiazol-2-yl) N-(tritylamino)carbamate;furan-2-yl N-(tritylamino)carbamate;S-[(5-methyl-2-pyridinyl)] N-(tritylamino)carbamothioate;pyridin-3-yl N-(tritylamino)carbamate;quinolin-2-yl N-[[bis(4-methoxyphenyl)-(4-methylphenyl)methyl]amino]carbamate;thiophen-2-yl N-(tritylamino)carbamate;hydrate

C158H135ClN16O15S3 — CID 159245141

IUPAC(5-chloro-1,3-benzothiazol-2-yl) N-(tritylamino)carbamate;furan-2-yl N-(tritylamino)carbamate;S-[(5-methyl-2-pyridinyl)] N-(tritylamino)carbamothioate;pyridin-3-yl N-(tritylamino)carbamate;quinolin-2-yl N-[[bis(4-methoxyphenyl)-(4-methylphenyl)methyl]amino]carbamate;thiophen-2-yl N-(tritylamino)carbamate;hydrate
SMILESCOc1ccc(C(NNC(=O)Oc2ccc3ccccc3n2)(c2ccc(C)cc2)c2ccc(OC)cc2)cc1.Cc1ccc(SC(=O)NNC(c2ccccc2)(c2ccccc2)c2ccccc2)nc1.O.O=C(NNC(c1ccccc1)(c1ccccc1)c1ccccc1)Oc1cccnc1.O=C(NNC(c1ccccc1)(c1ccccc1)c1ccccc1)Oc1ccco1.O=C(NNC(c1ccccc1)(c1ccccc1)c1ccccc1)Oc1cccs1.O=C(NNC(c1ccccc1)(c1ccccc1)c1ccccc1)Oc1nc2cc(Cl)ccc2s1
InChIInChI=1S/C32H29N3O4.C27H20ClN3O2S.C26H23N3OS.C25H21N3O2.C24H20N2O3.C24H20N2O2S.H2O/c1-22-8-11-24(12-9-22)32(25-13-17-27(37-2)18-14-25,26-15-19-28(38-3)20-16-26)35-34-31(36)39-30-21-10-23-6-4-5-7-29(23)33-30;28-22-16-17-24-23(18-22)29-26(34-24)33-25(32)30-31-27(19-10-4-1-5-11-19,20-12-6-2-7-13-20)21-14-8-3-9-15-21;1-20-17-18-24(27-19-20)31-25(30)28-29-26(21-11-5-2-6-12-21,22-13-7-3-8-14-22)23-15-9-4-10-16-23;29-24(30-23-17-10-18-26-19-23)27-28-25(20-11-4-1-5-12-20,21-13-6-2-7-14-21)22-15-8-3-9-16-22;27-23(29-22-17-10-18-28-22)25-26-24(19-11-4-1-5-12-19,20-13-6-2-7-14-20)21-15-8-3-9-16-21;27-23(28-22-17-10-18-29-22)25-26-24(19-11-4-1-5-12-19,20-13-6-2-7-14-20)21-15-8-3-9-16-21;/h4-21,35H,1-3H3,(H,34,36);1-18,31H,(H,30,32);2-19,29H,1H3,(H,28,30);1-19,28H,(H,27,29);2*1-18,26H,(H,25,27);1H2
InChIKeyQFFSGZHOXNUIKZ-UHFFFAOYSA-N
MW2629.57 g/mol
LogP32.41
Rot. Bonds38

About (5-chloro-1,3-benzothiazol-2-yl) N-(tritylamino)carbamate;furan-2-yl N-(tritylamino)carbamate;S-[(5-methyl-2-pyridinyl)] N-(tritylamino)carbamothioate;pyridin-3-yl N-(tritylamino)carbamate;quinolin-2-yl N-[[bis(4-methoxyphenyl)-(4-methylphenyl)methyl]amino]carbamate;thiophen-2-yl N-(tritylamino)carbamate;hydrate

(5-chloro-1,3-benzothiazol-2-yl) N-(tritylamino)carbamate;furan-2-yl N-(tritylamino)carbamate;S-[(5-methyl-2-pyridinyl)] N-(tritylamino)carbamothioate;pyridin-3-yl N-(tritylamino)carbamate;quinolin-2-yl N-[[bis(4-methoxyphenyl)-(4-methylphenyl)methyl]amino]carbamate;thiophen-2-yl N-(tritylamino)carbamate;hydrate (PubChem CID 159245141) has the molecular formula C158H135ClN16O15S3 and a molecular weight of 2629.57 g/mol. Its IUPAC name is (5-chloro-1,3-benzothiazol-2-yl) N-(tritylamino)carbamate;furan-2-yl N-(tritylamino)carbamate;S-[(5-methyl-2-pyridinyl)] N-(tritylamino)carbamothioate;pyridin-3-yl N-(tritylamino)carbamate;quinolin-2-yl N-[[bis(4-methoxyphenyl)-(4-methylphenyl)methyl]amino]carbamate;thiophen-2-yl N-(tritylamino)carbamate;hydrate.

Molecular Properties

Compound Name(5-chloro-1,3-benzothiazol-2-yl) N-(tritylamino)carbamate;furan-2-yl N-(tritylamino)carbamate;S-[(5-methyl-2-pyridinyl)] N-(tritylamino)carbamothioate;pyridin-3-yl N-(tritylamino)carbamate;quinolin-2-yl N-[[bis(4-methoxyphenyl)-(4-methylphenyl)methyl]amino]carbamate;thiophen-2-yl N-(tritylamino)carbamate;hydrate
PubChem CID159245141
Molecular FormulaC158H135ClN16O15S3
Molecular Weight2629.57 g/mol
Exact Mass2626.91
IUPAC Name(5-chloro-1,3-benzothiazol-2-yl) N-(tritylamino)carbamate;furan-2-yl N-(tritylamino)carbamate;S-[(5-methyl-2-pyridinyl)] N-(tritylamino)carbamothioate;pyridin-3-yl N-(tritylamino)carbamate;quinolin-2-yl N-[[bis(4-methoxyphenyl)-(4-methylphenyl)methyl]amino]carbamate;thiophen-2-yl N-(tritylamino)carbamate;hydrate
SMILESCOc1ccc(C(NNC(=O)Oc2ccc3ccccc3n2)(c2ccc(C)cc2)c2ccc(OC)cc2)cc1.Cc1ccc(SC(=O)NNC(c2ccccc2)(c2ccccc2)c2ccccc2)nc1.O.O=C(NNC(c1ccccc1)(c1ccccc1)c1ccccc1)Oc1cccnc1.O=C(NNC(c1ccccc1)(c1ccccc1)c1ccccc1)Oc1ccco1.O=C(NNC(c1ccccc1)(c1ccccc1)c1ccccc1)Oc1cccs1.O=C(NNC(c1ccccc1)(c1ccccc1)c1ccccc1)Oc1nc2cc(Cl)ccc2s1
InChIInChI=1S/C32H29N3O4.C27H20ClN3O2S.C26H23N3OS.C25H21N3O2.C24H20N2O3.C24H20N2O2S.H2O/c1-22-8-11-24(12-9-22)32(25-13-17-27(37-2)18-14-25,26-15-19-28(38-3)20-16-26)35-34-31(36)39-30-21-10-23-6-4-5-7-29(23)33-30;28-22-16-17-24-23(18-22)29-26(34-24)33-25(32)30-31-27(19-10-4-1-5-11-19,20-12-6-2-7-13-20)21-14-8-3-9-15-21;1-20-17-18-24(27-19-20)31-25(30)28-29-26(21-11-5-2-6-12-21,22-13-7-3-8-14-22)23-15-9-4-10-16-23;29-24(30-23-17-10-18-26-19-23)27-28-25(20-11-4-1-5-12-20,21-13-6-2-7-14-21)22-15-8-3-9-16-22;27-23(29-22-17-10-18-28-22)25-26-24(19-11-4-1-5-12-19,20-13-6-2-7-14-20)21-15-8-3-9-16-21;27-23(28-22-17-10-18-29-22)25-26-24(19-11-4-1-5-12-19,20-13-6-2-7-14-20)21-15-8-3-9-16-21;/h4-21,35H,1-3H3,(H,34,36);1-18,31H,(H,30,32);2-19,29H,1H3,(H,28,30);1-19,28H,(H,27,29);2*1-18,26H,(H,25,27);1H2
InChIKeyQFFSGZHOXNUIKZ-UHFFFAOYSA-N
XLogP32.41
TPSA407.59 Ų
H-Bond Donors12
H-Bond Acceptors27
Rotatable Bonds38
Heavy Atoms193
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002629.57
LogP ≤ 532.41
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1027

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

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5-chloro-2-methoxy-N'-(2-quinolin-2-ylsulfanylacetyl)benzohydrazide
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1-amino-1-[4,5-bis(4-methoxyphenyl)-1,3-thiazol-2-yl]-1-pyridin-3-ylpropan-2-one
CID 67854791
2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-2-pyridin-2-ylpropanoic acid
CID 20566285
2-(4-methoxyphenyl)-2-(4-methylphenyl)-2-phenylacetamide
CID 121405860
N-(5-chloro-2-methoxyphenyl)-2-quinolin-2-ylsulfanylacetamide
CID 7755341
N-(4-methoxy-2-pyridinyl)-2-thiophen-2-ylacetamide
CID 75435246
2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-[2-(4-methoxyphenyl)ethyl]acetamide
CID 4060181
2-[(1R)-1-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]ethyl]-5-(4-methoxyphenyl)-1,3,4-oxadiazole
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5-chloro-2-(3,4-dimethoxyphenyl)-1,3-benzothiazole
CID 11659503
N-[(Z)-1-(furan-2-yl)-3-[3-[2-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 19303465

Frequently Asked Questions

What is the IUPAC name of (5-chloro-1,3-benzothiazol-2-yl) N-(tritylamino)carbamate;furan-2-yl N-(tritylamino)carbamate;S-[(5-methyl-2-pyridinyl)] N-(tritylamino)carbamothioate;pyridin-3-yl N-(tritylamino)carbamate;quinolin-2-yl N-[[bis(4-methoxyphenyl)-(4-methylphenyl)methyl]amino]carbamate;thiophen-2-yl N-(tritylamino)carbamate;hydrate?
The IUPAC name of (5-chloro-1,3-benzothiazol-2-yl) N-(tritylamino)carbamate;furan-2-yl N-(tritylamino)carbamate;S-[(5-methyl-2-pyridinyl)] N-(tritylamino)carbamothioate;pyridin-3-yl N-(tritylamino)carbamate;quinolin-2-yl N-[[bis(4-methoxyphenyl)-(4-methylphenyl)methyl]amino]carbamate;thiophen-2-yl N-(tritylamino)carbamate;hydrate (CID 159245141) is (5-chloro-1,3-benzothiazol-2-yl) N-(tritylamino)carbamate;furan-2-yl N-(tritylamino)carbamate;S-[(5-methyl-2-pyridinyl)] N-(tritylamino)carbamothioate;pyridin-3-yl N-(tritylamino)carbamate;quinolin-2-yl N-[[bis(4-methoxyphenyl)-(4-methylphenyl)methyl]amino]carbamate;thiophen-2-yl N-(tritylamino)carbamate;hydrate.
What is the SMILES notation for (5-chloro-1,3-benzothiazol-2-yl) N-(tritylamino)carbamate;furan-2-yl N-(tritylamino)carbamate;S-[(5-methyl-2-pyridinyl)] N-(tritylamino)carbamothioate;pyridin-3-yl N-(tritylamino)carbamate;quinolin-2-yl N-[[bis(4-methoxyphenyl)-(4-methylphenyl)methyl]amino]carbamate;thiophen-2-yl N-(tritylamino)carbamate;hydrate?
The canonical SMILES for (5-chloro-1,3-benzothiazol-2-yl) N-(tritylamino)carbamate;furan-2-yl N-(tritylamino)carbamate;S-[(5-methyl-2-pyridinyl)] N-(tritylamino)carbamothioate;pyridin-3-yl N-(tritylamino)carbamate;quinolin-2-yl N-[[bis(4-methoxyphenyl)-(4-methylphenyl)methyl]amino]carbamate;thiophen-2-yl N-(tritylamino)carbamate;hydrate is COc1ccc(C(NNC(=O)Oc2ccc3ccccc3n2)(c2ccc(C)cc2)c2ccc(OC)cc2)cc1.Cc1ccc(SC(=O)NNC(c2ccccc2)(c2ccccc2)c2ccccc2)nc1.O.O=C(NNC(c1ccccc1)(c1ccccc1)c1ccccc1)Oc1cccnc1.O=C(NNC(c1ccccc1)(c1ccccc1)c1ccccc1)Oc1ccco1.O=C(NNC(c1ccccc1)(c1ccccc1)c1ccccc1)Oc1cccs1.O=C(NNC(c1ccccc1)(c1ccccc1)c1ccccc1)Oc1nc2cc(Cl)ccc2s1.
What is the InChIKey of (5-chloro-1,3-benzothiazol-2-yl) N-(tritylamino)carbamate;furan-2-yl N-(tritylamino)carbamate;S-[(5-methyl-2-pyridinyl)] N-(tritylamino)carbamothioate;pyridin-3-yl N-(tritylamino)carbamate;quinolin-2-yl N-[[bis(4-methoxyphenyl)-(4-methylphenyl)methyl]amino]carbamate;thiophen-2-yl N-(tritylamino)carbamate;hydrate?
The InChIKey is QFFSGZHOXNUIKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29N3O4.C27H20ClN3O2S.C26H23N3OS.C25H21N3O2.C24H20N2O3.C24H20N2O2S.H2O/c1-22-8-11-24(12-9-22)32(25-13-17-27(37-2)18-14-25,26-15-19-28(38-3)20-16-26)35-34-31(36)39-30-21-10-23-6-4-5-7-29(23)33-30;28-22-16-17-24-23(18-22)29-26(34-24)33-25(32)30-31-27(19-10-4-1-5-11-19,20-12-6-2-7-13-20)21-14-8-3-9-15-21;1-20-17-18-24(27-19-20)31-25(30)28-29-26(21-11-5-2-6-12-21,22-13-7-3-8-14-22)23-15-9-4-10-16-23;29-24(30-23-17-10-18-26-19-23)27-28-25(20-11-4-1-5-12-20,21-13-6-2-7-14-21)22-15-8-3-9-16-22;27-23(29-22-17-10-18-28-22)25-26-24(19-11-4-1-5-12-19,20-13-6-2-7-14-20)21-15-8-3-9-16-21;27-23(28-22-17-10-18-29-22)25-26-24(19-11-4-1-5-12-19,20-13-6-2-7-14-20)21-15-8-3-9-16-21;/h4-21,35H,1-3H3,(H,34,36);1-18,31H,(H,30,32);2-19,29H,1H3,(H,28,30);1-19,28H,(H,27,29);2*1-18,26H,(H,25,27);1H2.
What are the key properties of (5-chloro-1,3-benzothiazol-2-yl) N-(tritylamino)carbamate;furan-2-yl N-(tritylamino)carbamate;S-[(5-methyl-2-pyridinyl)] N-(tritylamino)carbamothioate;pyridin-3-yl N-(tritylamino)carbamate;quinolin-2-yl N-[[bis(4-methoxyphenyl)-(4-methylphenyl)methyl]amino]carbamate;thiophen-2-yl N-(tritylamino)carbamate;hydrate?
(5-chloro-1,3-benzothiazol-2-yl) N-(tritylamino)carbamate;furan-2-yl N-(tritylamino)carbamate;S-[(5-methyl-2-pyridinyl)] N-(tritylamino)carbamothioate;pyridin-3-yl N-(tritylamino)carbamate;quinolin-2-yl N-[[bis(4-methoxyphenyl)-(4-methylphenyl)methyl]amino]carbamate;thiophen-2-yl N-(tritylamino)carbamate;hydrate has a molecular weight of 2629.57 g/mol, XLogP of 32.41, 38 rotatable bonds, 12 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for (5-chloro-1,3-benzothiazol-2-yl) N-(tritylamino)carbamate;furan-2-yl N-(tritylamino)carbamate;S-[(5-methyl-2-pyridinyl)] N-(tritylamino)carbamothioate;pyridin-3-yl N-(tritylamino)carbamate;quinolin-2-yl N-[[bis(4-methoxyphenyl)-(4-methylphenyl)methyl]amino]carbamate;thiophen-2-yl N-(tritylamino)carbamate;hydrate is sourced from PubChem (CID 159245141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).