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

C25H17Cl2N3O4S2 — CID 19713032

IUPAC2-[[4-[2-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid
SMILESO=C(CSc1ccc(NC(=O)c2ccccc2C(=O)O)cc1)Nc1nc(-c2ccc(Cl)c(Cl)c2)cs1
InChIInChI=1S/C25H17Cl2N3O4S2/c26-19-10-5-14(11-20(19)27)21-12-36-25(29-21)30-22(31)13-35-16-8-6-15(7-9-16)28-23(32)17-3-1-2-4-18(17)24(33)34/h1-12H,13H2,(H,28,32)(H,33,34)(H,29,30,31)
InChIKeyWBCSGDRDPFWPHA-UHFFFAOYSA-N
MW558.47 g/mol
LogP6.80
Rot. Bonds8

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

2-[[4-[2-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid (PubChem CID 19713032) has the molecular formula C25H17Cl2N3O4S2 and a molecular weight of 558.47 g/mol. Its IUPAC name is 2-[[4-[2-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid.

Molecular Properties

Compound Name2-[[4-[2-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid
PubChem CID19713032
Molecular FormulaC25H17Cl2N3O4S2
Molecular Weight558.47 g/mol
Exact Mass557.00
IUPAC Name2-[[4-[2-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid
SMILESO=C(CSc1ccc(NC(=O)c2ccccc2C(=O)O)cc1)Nc1nc(-c2ccc(Cl)c(Cl)c2)cs1
InChIInChI=1S/C25H17Cl2N3O4S2/c26-19-10-5-14(11-20(19)27)21-12-36-25(29-21)30-22(31)13-35-16-8-6-15(7-9-16)28-23(32)17-3-1-2-4-18(17)24(33)34/h1-12H,13H2,(H,28,32)(H,33,34)(H,29,30,31)
InChIKeyWBCSGDRDPFWPHA-UHFFFAOYSA-N
XLogP6.80
TPSA108.39 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.47
LogP ≤ 56.80
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-bromophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid
CID 19713038
2-[[4-[2-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid
CID 19713040
8-[[4-[2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid
CID 19713360
(E)-4-[4-[2-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylanilino]-4-oxobut-2-enoic acid
CID 19713248
8-[[4-[2-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid
CID 19713354
2-[[3-[2-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid
CID 18895058
N-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylacetamide
CID 19315985
N-[4-(4-acetamidophenyl)-1,3-thiazol-2-yl]-2-phenylsulfanylacetamide
CID 26893874
N-(4-naphthalen-2-yl-1,3-thiazol-2-yl)-2-[4-(phenylcarbamoylamino)phenyl]sulfanylacetamide
CID 19712613
N-[4-[2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylphenyl]naphthalene-2-carboxamide
CID 19712240
N-[4-(3-chloro-4-methoxyphenyl)-1,3-thiazol-2-yl]-2-phenylsulfanylacetamide
CID 16562235

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[2-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid?
The IUPAC name of 2-[[4-[2-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid (CID 19713032) is 2-[[4-[2-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid.
What is the SMILES notation for 2-[[4-[2-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid?
The canonical SMILES for 2-[[4-[2-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid is O=C(CSc1ccc(NC(=O)c2ccccc2C(=O)O)cc1)Nc1nc(-c2ccc(Cl)c(Cl)c2)cs1.
What is the InChIKey of 2-[[4-[2-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid?
The InChIKey is WBCSGDRDPFWPHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17Cl2N3O4S2/c26-19-10-5-14(11-20(19)27)21-12-36-25(29-21)30-22(31)13-35-16-8-6-15(7-9-16)28-23(32)17-3-1-2-4-18(17)24(33)34/h1-12H,13H2,(H,28,32)(H,33,34)(H,29,30,31).
What are the key properties of 2-[[4-[2-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid?
2-[[4-[2-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid has a molecular weight of 558.47 g/mol, XLogP of 6.80, 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-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid is sourced from PubChem (CID 19713032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).