2,3,4,5-tetrachloro-6-[[3-[2-oxo-1-phenyl-2-[(4-thiophen-2-yl-1,3-thiazol-2-yl)amino]ethyl]sulfanylphenyl]carbamoyl]benzoic acid

C29H17Cl4N3O4S3 — CID 18895175

IUPAC2,3,4,5-tetrachloro-6-[[3-[2-oxo-1-phenyl-2-[(4-thiophen-2-yl-1,3-thiazol-2-yl)amino]ethyl]sulfanylphenyl]carbamoyl]benzoic acid
SMILESO=C(O)c1c(Cl)c(Cl)c(Cl)c(Cl)c1C(=O)Nc1cccc(SC(C(=O)Nc2nc(-c3cccs3)cs2)c2ccccc2)c1
InChIInChI=1S/C29H17Cl4N3O4S3/c30-21-19(20(28(39)40)22(31)24(33)23(21)32)26(37)34-15-8-4-9-16(12-15)43-25(14-6-2-1-3-7-14)27(38)36-29-35-17(13-42-29)18-10-5-11-41-18/h1-13,25H,(H,34,37)(H,39,40)(H,35,36,38)
InChIKeyBEOJFQYEXSFPSW-UHFFFAOYSA-N
MW709.48 g/mol
LogP9.91
Rot. Bonds9

About 2,3,4,5-tetrachloro-6-[[3-[2-oxo-1-phenyl-2-[(4-thiophen-2-yl-1,3-thiazol-2-yl)amino]ethyl]sulfanylphenyl]carbamoyl]benzoic acid

2,3,4,5-tetrachloro-6-[[3-[2-oxo-1-phenyl-2-[(4-thiophen-2-yl-1,3-thiazol-2-yl)amino]ethyl]sulfanylphenyl]carbamoyl]benzoic acid (PubChem CID 18895175) has the molecular formula C29H17Cl4N3O4S3 and a molecular weight of 709.48 g/mol. Its IUPAC name is 2,3,4,5-tetrachloro-6-[[3-[2-oxo-1-phenyl-2-[(4-thiophen-2-yl-1,3-thiazol-2-yl)amino]ethyl]sulfanylphenyl]carbamoyl]benzoic acid.

Molecular Properties

Compound Name2,3,4,5-tetrachloro-6-[[3-[2-oxo-1-phenyl-2-[(4-thiophen-2-yl-1,3-thiazol-2-yl)amino]ethyl]sulfanylphenyl]carbamoyl]benzoic acid
PubChem CID18895175
Molecular FormulaC29H17Cl4N3O4S3
Molecular Weight709.48 g/mol
Exact Mass706.91
IUPAC Name2,3,4,5-tetrachloro-6-[[3-[2-oxo-1-phenyl-2-[(4-thiophen-2-yl-1,3-thiazol-2-yl)amino]ethyl]sulfanylphenyl]carbamoyl]benzoic acid
SMILESO=C(O)c1c(Cl)c(Cl)c(Cl)c(Cl)c1C(=O)Nc1cccc(SC(C(=O)Nc2nc(-c3cccs3)cs2)c2ccccc2)c1
InChIInChI=1S/C29H17Cl4N3O4S3/c30-21-19(20(28(39)40)22(31)24(33)23(21)32)26(37)34-15-8-4-9-16(12-15)43-25(14-6-2-1-3-7-14)27(38)36-29-35-17(13-42-29)18-10-5-11-41-18/h1-13,25H,(H,34,37)(H,39,40)(H,35,36,38)
InChIKeyBEOJFQYEXSFPSW-UHFFFAOYSA-N
XLogP9.91
TPSA108.39 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500709.48
LogP ≤ 59.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

2,3,4,5-tetrachloro-6-[[3-[2-[[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]benzoic acid
CID 18895178
2,3,4,5-tetrachloro-6-[[3-[2-oxo-2-[(4-thiophen-2-yl-1,3-thiazol-2-yl)amino]ethyl]sulfanylphenyl]carbamoyl]benzoic acid
CID 18895139
8-[[3-[2-oxo-1-phenyl-2-[(4-thiophen-2-yl-1,3-thiazol-2-yl)amino]ethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid
CID 18895535
2-[[3-(2-anilino-2-oxo-1-phenylethyl)sulfanylphenyl]carbamoyl]-3,4,5,6-tetrachlorobenzoic acid
CID 18896046
2-[3-[(2-phenoxyacetyl)amino]phenyl]sulfanyl-2-phenyl-N-(4-thiophen-2-yl-1,3-thiazol-2-yl)acetamide
CID 18900203
2,3,4,5-tetrachloro-6-[[3-[2-(4-iodoanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]benzoic acid
CID 18896092
2-[[3-[2-(3-carboxy-4-chloroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]-3,4,5,6-tetrachlorobenzoic acid
CID 18896100
3-methyl-N-[4-[2-oxo-1-phenyl-2-[(4-thiophen-2-yl-1,3-thiazol-2-yl)amino]ethyl]sulfanylphenyl]benzamide
CID 19711998
2-[[3-[2-(4-acetylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]-3,4,5,6-tetrachlorobenzoic acid
CID 18896078
2-[[3-[2-(3-carboxy-4-hydroxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]-3,4,5,6-tetrachlorobenzoic acid
CID 18896113
2-[[3-[2-(5-carboxy-2-methylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]-3,4,5,6-tetrachlorobenzoic acid
CID 18896112
2-fluoro-N-[3-[2-oxo-1-phenyl-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl]sulfanylphenyl]benzamide
CID 18899768

Frequently Asked Questions

What is the IUPAC name of 2,3,4,5-tetrachloro-6-[[3-[2-oxo-1-phenyl-2-[(4-thiophen-2-yl-1,3-thiazol-2-yl)amino]ethyl]sulfanylphenyl]carbamoyl]benzoic acid?
The IUPAC name of 2,3,4,5-tetrachloro-6-[[3-[2-oxo-1-phenyl-2-[(4-thiophen-2-yl-1,3-thiazol-2-yl)amino]ethyl]sulfanylphenyl]carbamoyl]benzoic acid (CID 18895175) is 2,3,4,5-tetrachloro-6-[[3-[2-oxo-1-phenyl-2-[(4-thiophen-2-yl-1,3-thiazol-2-yl)amino]ethyl]sulfanylphenyl]carbamoyl]benzoic acid.
What is the SMILES notation for 2,3,4,5-tetrachloro-6-[[3-[2-oxo-1-phenyl-2-[(4-thiophen-2-yl-1,3-thiazol-2-yl)amino]ethyl]sulfanylphenyl]carbamoyl]benzoic acid?
The canonical SMILES for 2,3,4,5-tetrachloro-6-[[3-[2-oxo-1-phenyl-2-[(4-thiophen-2-yl-1,3-thiazol-2-yl)amino]ethyl]sulfanylphenyl]carbamoyl]benzoic acid is O=C(O)c1c(Cl)c(Cl)c(Cl)c(Cl)c1C(=O)Nc1cccc(SC(C(=O)Nc2nc(-c3cccs3)cs2)c2ccccc2)c1.
What is the InChIKey of 2,3,4,5-tetrachloro-6-[[3-[2-oxo-1-phenyl-2-[(4-thiophen-2-yl-1,3-thiazol-2-yl)amino]ethyl]sulfanylphenyl]carbamoyl]benzoic acid?
The InChIKey is BEOJFQYEXSFPSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H17Cl4N3O4S3/c30-21-19(20(28(39)40)22(31)24(33)23(21)32)26(37)34-15-8-4-9-16(12-15)43-25(14-6-2-1-3-7-14)27(38)36-29-35-17(13-42-29)18-10-5-11-41-18/h1-13,25H,(H,34,37)(H,39,40)(H,35,36,38).
What are the key properties of 2,3,4,5-tetrachloro-6-[[3-[2-oxo-1-phenyl-2-[(4-thiophen-2-yl-1,3-thiazol-2-yl)amino]ethyl]sulfanylphenyl]carbamoyl]benzoic acid?
2,3,4,5-tetrachloro-6-[[3-[2-oxo-1-phenyl-2-[(4-thiophen-2-yl-1,3-thiazol-2-yl)amino]ethyl]sulfanylphenyl]carbamoyl]benzoic acid has a molecular weight of 709.48 g/mol, XLogP of 9.91, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,5-tetrachloro-6-[[3-[2-oxo-1-phenyl-2-[(4-thiophen-2-yl-1,3-thiazol-2-yl)amino]ethyl]sulfanylphenyl]carbamoyl]benzoic acid is sourced from PubChem (CID 18895175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).