2-[[4-[2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid

C25H18BrN3O4S2 — CID 19713038

IUPAC2-[[4-[2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid
SMILESO=C(CSc1ccc(NC(=O)c2ccccc2C(=O)O)cc1)Nc1nc(-c2ccc(Br)cc2)cs1
InChIInChI=1S/C25H18BrN3O4S2/c26-16-7-5-15(6-8-16)21-13-35-25(28-21)29-22(30)14-34-18-11-9-17(10-12-18)27-23(31)19-3-1-2-4-20(19)24(32)33/h1-13H,14H2,(H,27,31)(H,32,33)(H,28,29,30)
InChIKeyJOXMOMZQSCJYFL-UHFFFAOYSA-N
MW568.47 g/mol
LogP6.25
Rot. Bonds8

About 2-[[4-[2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid

2-[[4-[2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid (PubChem CID 19713038) has the molecular formula C25H18BrN3O4S2 and a molecular weight of 568.47 g/mol. Its IUPAC name is 2-[[4-[2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid.

Molecular Properties

Compound Name2-[[4-[2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid
PubChem CID19713038
Molecular FormulaC25H18BrN3O4S2
Molecular Weight568.47 g/mol
Exact Mass566.99
IUPAC Name2-[[4-[2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid
SMILESO=C(CSc1ccc(NC(=O)c2ccccc2C(=O)O)cc1)Nc1nc(-c2ccc(Br)cc2)cs1
InChIInChI=1S/C25H18BrN3O4S2/c26-16-7-5-15(6-8-16)21-13-35-25(28-21)29-22(30)14-34-18-11-9-17(10-12-18)27-23(31)19-3-1-2-4-20(19)24(32)33/h1-13H,14H2,(H,27,31)(H,32,33)(H,28,29,30)
InChIKeyJOXMOMZQSCJYFL-UHFFFAOYSA-N
XLogP6.25
TPSA108.39 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.47
LogP ≤ 56.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[4-[2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid
CID 19713043
2-[[4-[2-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid
CID 19713040
2-[[4-[2-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid
CID 19713032
8-[[4-[2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid
CID 19713360
N-[4-[2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylphenyl]naphthalene-2-carboxamide
CID 19712249
N-[4-(4-acetamidophenyl)-1,3-thiazol-2-yl]-2-phenylsulfanylacetamide
CID 26893874
N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-(4-methoxyphenyl)sulfanylacetamide
CID 23765637
N-[4-[2-[[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylphenyl]-2-methylbenzamide
CID 19711921
8-[[4-[2-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid
CID 19713354
2-(4-chlorophenyl)sulfanyl-N-[4-(4-phenylphenyl)-1,3-thiazol-2-yl]acetamide
CID 19203551
N-(4-naphthalen-2-yl-1,3-thiazol-2-yl)-2-[4-(phenylcarbamoylamino)phenyl]sulfanylacetamide
CID 19712613
(E)-4-oxo-4-[4-[2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl]sulfanylanilino]but-2-enoic acid
CID 19713252

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid?
The IUPAC name of 2-[[4-[2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid (CID 19713038) is 2-[[4-[2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid.
What is the SMILES notation for 2-[[4-[2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid?
The canonical SMILES for 2-[[4-[2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid is O=C(CSc1ccc(NC(=O)c2ccccc2C(=O)O)cc1)Nc1nc(-c2ccc(Br)cc2)cs1.
What is the InChIKey of 2-[[4-[2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid?
The InChIKey is JOXMOMZQSCJYFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18BrN3O4S2/c26-16-7-5-15(6-8-16)21-13-35-25(28-21)29-22(30)14-34-18-11-9-17(10-12-18)27-23(31)19-3-1-2-4-20(19)24(32)33/h1-13H,14H2,(H,27,31)(H,32,33)(H,28,29,30).
What are the key properties of 2-[[4-[2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid?
2-[[4-[2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid has a molecular weight of 568.47 g/mol, XLogP of 6.25, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid is sourced from PubChem (CID 19713038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).