CID 172938311

C46H49BN8NaO13S2 — CID 172938311

IUPAC—
SMILESCC(=O)OOC(C)=O.CCOC(=O)/C(=N\OCc1ccccc1)c1csc(N)n1.CCOC(=O)/C(=N\OCc1ccccc1)c1csc(NCc2ccccn2)n1.O=Cc1ccccn1.[B-]OC(C)=O.[Na+]
InChIInChI=1S/C20H20N4O3S.C14H15N3O3S.C6H5NO.C4H6O4.C2H3BO2.Na/c1-2-26-19(25)18(24-27-13-15-8-4-3-5-9-15)17-14-28-20(23-17)22-12-16-10-6-7-11-21-16;1-2-19-13(18)12(11-9-21-14(15)16-11)17-20-8-10-6-4-3-5-7-10;8-5-6-3-1-2-4-7-6;1-3(5)7-8-4(2)6;1-2(4)5-3;/h3-11,14H,2,12-13H2,1H3,(H,22,23);3-7,9H,2,8H2,1H3,(H2,15,16);1-5H;1-2H3;1H3;/q;;;;-1;+1/b24-18-;17-12-;;;;
InChIKeyCFADMKKWLWYMND-UBQPJOMTSA-N
MW1019.88 g/mol
LogP3.40
Rot. Bonds16

About CID 172938311

CID 172938311 (PubChem CID 172938311) has the molecular formula C46H49BN8NaO13S2 and a molecular weight of 1019.88 g/mol.

Molecular Properties

Compound NameCID 172938311
PubChem CID172938311
Molecular FormulaC46H49BN8NaO13S2
Molecular Weight1019.88 g/mol
Exact Mass1019.29
IUPAC Name—
SMILESCC(=O)OOC(C)=O.CCOC(=O)/C(=N\OCc1ccccc1)c1csc(N)n1.CCOC(=O)/C(=N\OCc1ccccc1)c1csc(NCc2ccccn2)n1.O=Cc1ccccn1.[B-]OC(C)=O.[Na+]
InChIInChI=1S/C20H20N4O3S.C14H15N3O3S.C6H5NO.C4H6O4.C2H3BO2.Na/c1-2-26-19(25)18(24-27-13-15-8-4-3-5-9-15)17-14-28-20(23-17)22-12-16-10-6-7-11-21-16;1-2-19-13(18)12(11-9-21-14(15)16-11)17-20-8-10-6-4-3-5-7-10;8-5-6-3-1-2-4-7-6;1-3(5)7-8-4(2)6;1-2(4)5-3;/h3-11,14H,2,12-13H2,1H3,(H,22,23);3-7,9H,2,8H2,1H3,(H2,15,16);1-5H;1-2H3;1H3;/q;;;;-1;+1/b24-18-;17-12-;;;;
InChIKeyCFADMKKWLWYMND-UBQPJOMTSA-N
XLogP3.40
TPSA281.36 Ų
H-Bond Donors2
H-Bond Acceptors23
Rotatable Bonds16
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001019.88
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

O-benzylhydroxylamine;ethyl 2-(2-amino-1,3-thiazol-4-yl)-2-oxoacetate;ethyl (2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-phenylmethoxyiminoacetate
CID 172939566
benzyl 2-(2-amino-1,3-thiazol-4-yl)-2-ethoxyiminoacetate
CID 139807125
ethyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-phenylmethoxyiminoacetate
CID 142485130
ethyl 2-(pyridin-2-ylmethylamino)-1,3-thiazole-4-carboxylate
CID 80567880
ethyl (2E)-2-(2-amino-1,3-thiazol-4-yl)-2-[(2,6-dichlorophenyl)methoxyimino]acetate
CID 86742870
benzyl 2-(2-amino-1,3-thiazol-4-yl)-2-[(2-methylpropan-2-yl)oxyimino]acetate
CID 139734063
benzyl 2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetate
CID 139714453
methyl 2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-phenylmethoxyiminoacetate
CID 173396675
ethyl (2Z)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxyimino]-2-[2-(phenylmethoxycarbonylamino)-1,3-thiazol-4-yl]acetate
CID 142485312
ethyl (2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[(2-methylpropan-2-yl)oxyimino]acetate
CID 14865019
ethyl (2E)-2-prop-2-enoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetate
CID 12766144
ethyl (2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-pentoxyiminoacetate
CID 12766140

Frequently Asked Questions

What is the IUPAC name of CID 172938311?
The IUPAC name of CID 172938311 (CID 172938311) is not available.
What is the SMILES notation for CID 172938311?
The canonical SMILES for CID 172938311 is CC(=O)OOC(C)=O.CCOC(=O)/C(=N\OCc1ccccc1)c1csc(N)n1.CCOC(=O)/C(=N\OCc1ccccc1)c1csc(NCc2ccccn2)n1.O=Cc1ccccn1.[B-]OC(C)=O.[Na+].
What is the InChIKey of CID 172938311?
The InChIKey is CFADMKKWLWYMND-UBQPJOMTSA-N. The full InChI is InChI=1S/C20H20N4O3S.C14H15N3O3S.C6H5NO.C4H6O4.C2H3BO2.Na/c1-2-26-19(25)18(24-27-13-15-8-4-3-5-9-15)17-14-28-20(23-17)22-12-16-10-6-7-11-21-16;1-2-19-13(18)12(11-9-21-14(15)16-11)17-20-8-10-6-4-3-5-7-10;8-5-6-3-1-2-4-7-6;1-3(5)7-8-4(2)6;1-2(4)5-3;/h3-11,14H,2,12-13H2,1H3,(H,22,23);3-7,9H,2,8H2,1H3,(H2,15,16);1-5H;1-2H3;1H3;/q;;;;-1;+1/b24-18-;17-12-;;;;.
What are the key properties of CID 172938311?
CID 172938311 has a molecular weight of 1019.88 g/mol, XLogP of 3.40, 16 rotatable bonds, 2 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for CID 172938311 is sourced from PubChem (CID 172938311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).