CID 161130614

C69H77BBr4Cl3F3N9O10S3 — CID 161130614

IUPAC—
SMILESC.C.C.C=CC(=O)N1CCN(c2snc3c(F)c(-c4cc(O)ccc4Br)c(Cl)cc23)CC1.CC(C)(C)OC(=O)N1CCN(c2snc3c(F)c(Br)c(Cl)cc23)CC1.COc1ccc(Br)c(-c2c(Cl)cc3c(N4CCN(C(=O)OC(C)(C)C)CC4)snc3c2F)c1.COc1ccc(Br)c(O[B]O)c1
InChIInChI=1S/C23H24BrClFN3O3S.C20H16BrClFN3O2S.C16H18BrClFN3O2S.C7H7BBrO3.3CH4/c1-23(2,3)32-22(30)29-9-7-28(8-10-29)21-15-12-17(25)18(19(26)20(15)27-33-21)14-11-13(31-4)5-6-16(14)24;1-2-16(28)25-5-7-26(8-6-25)20-13-10-15(22)17(18(23)19(13)24-29-20)12-9-11(27)3-4-14(12)21;1-16(2,3)24-15(23)22-6-4-21(5-7-22)14-9-8-10(18)11(17)12(19)13(9)20-25-14;1-11-5-2-3-6(9)7(4-5)12-8-10;;;/h5-6,11-12H,7-10H2,1-4H3;2-4,9-10,27H,1,5-8H2;8H,4-7H2,1-3H3;2-4,10H,1H3;3*1H4
InChIKeyAHIZRUGXXNLAPK-UHFFFAOYSA-N
MW1782.41 g/mol
LogP19.82
Rot. Bonds10

About CID 161130614

CID 161130614 (PubChem CID 161130614) has the molecular formula C69H77BBr4Cl3F3N9O10S3 and a molecular weight of 1782.41 g/mol.

Molecular Properties

Compound NameCID 161130614
PubChem CID161130614
Molecular FormulaC69H77BBr4Cl3F3N9O10S3
Molecular Weight1782.41 g/mol
Exact Mass1776.08
IUPAC Name—
SMILESC.C.C.C=CC(=O)N1CCN(c2snc3c(F)c(-c4cc(O)ccc4Br)c(Cl)cc23)CC1.CC(C)(C)OC(=O)N1CCN(c2snc3c(F)c(Br)c(Cl)cc23)CC1.COc1ccc(Br)c(-c2c(Cl)cc3c(N4CCN(C(=O)OC(C)(C)C)CC4)snc3c2F)c1.COc1ccc(Br)c(O[B]O)c1
InChIInChI=1S/C23H24BrClFN3O3S.C20H16BrClFN3O2S.C16H18BrClFN3O2S.C7H7BBrO3.3CH4/c1-23(2,3)32-22(30)29-9-7-28(8-10-29)21-15-12-17(25)18(19(26)20(15)27-33-21)14-11-13(31-4)5-6-16(14)24;1-2-16(28)25-5-7-26(8-6-25)20-13-10-15(22)17(18(23)19(13)24-29-20)12-9-11(27)3-4-14(12)21;1-16(2,3)24-15(23)22-6-4-21(5-7-22)14-9-8-10(18)11(17)12(19)13(9)20-25-14;1-11-5-2-3-6(9)7(4-5)12-8-10;;;/h5-6,11-12H,7-10H2,1-4H3;2-4,9-10,27H,1,5-8H2;8H,4-7H2,1-3H3;2-4,10H,1H3;3*1H4
InChIKeyAHIZRUGXXNLAPK-UHFFFAOYSA-N
XLogP19.82
TPSA195.93 Ų
H-Bond Donors2
H-Bond Acceptors19
Rotatable Bonds10
Heavy Atoms102
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001782.41
LogP ≤ 519.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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5-chloro-7-fluoro-6-(3-methoxynaphthalen-1-yl)-3-[4-[1-[(2-methylpropan-2-yl)oxy]ethenyl]piperazin-1-yl]-2,1-benzothiazole
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1-[(3S)-4-(6-bromo-5-chloro-7-fluoro-2,1-benzothiazol-3-yl)-3-methylpiperazin-1-yl]prop-2-en-1-one
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(E)-1-[4-[6-[2-[(Z)-but-1-enyl]-5-methoxy-3-methylphenyl]-5-chloro-7-fluoro-2,1-benzothiazol-3-yl]piperazin-1-yl]-4-(dimethylamino)but-2-en-1-one
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CID 118010241
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tert-butyl pyrrolidine-1-carboxylate;1,2-dichloro-4-methoxybenzene;prop-1-ene
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CID 165123666
1-[(2R)-4-[5-chloro-7-fluoro-6-(3-hydroxynaphthalen-1-yl)-2,1-benzothiazol-3-yl]-2-(hydroxymethyl)piperazin-1-yl]prop-2-en-1-one
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Frequently Asked Questions

What is the IUPAC name of CID 161130614?
The IUPAC name of CID 161130614 (CID 161130614) is not available.
What is the SMILES notation for CID 161130614?
The canonical SMILES for CID 161130614 is C.C.C.C=CC(=O)N1CCN(c2snc3c(F)c(-c4cc(O)ccc4Br)c(Cl)cc23)CC1.CC(C)(C)OC(=O)N1CCN(c2snc3c(F)c(Br)c(Cl)cc23)CC1.COc1ccc(Br)c(-c2c(Cl)cc3c(N4CCN(C(=O)OC(C)(C)C)CC4)snc3c2F)c1.COc1ccc(Br)c(O[B]O)c1.
What is the InChIKey of CID 161130614?
The InChIKey is AHIZRUGXXNLAPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24BrClFN3O3S.C20H16BrClFN3O2S.C16H18BrClFN3O2S.C7H7BBrO3.3CH4/c1-23(2,3)32-22(30)29-9-7-28(8-10-29)21-15-12-17(25)18(19(26)20(15)27-33-21)14-11-13(31-4)5-6-16(14)24;1-2-16(28)25-5-7-26(8-6-25)20-13-10-15(22)17(18(23)19(13)24-29-20)12-9-11(27)3-4-14(12)21;1-16(2,3)24-15(23)22-6-4-21(5-7-22)14-9-8-10(18)11(17)12(19)13(9)20-25-14;1-11-5-2-3-6(9)7(4-5)12-8-10;;;/h5-6,11-12H,7-10H2,1-4H3;2-4,9-10,27H,1,5-8H2;8H,4-7H2,1-3H3;2-4,10H,1H3;3*1H4.
What are the key properties of CID 161130614?
CID 161130614 has a molecular weight of 1782.41 g/mol, XLogP of 19.82, 10 rotatable bonds, 2 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for CID 161130614 is sourced from PubChem (CID 161130614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).