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

C26H21N3O5S2 — CID 19713040

IUPAC2-[[4-[2-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid
SMILESCOc1ccc(-c2csc(NC(=O)CSc3ccc(NC(=O)c4ccccc4C(=O)O)cc3)n2)cc1
InChIInChI=1S/C26H21N3O5S2/c1-34-18-10-6-16(7-11-18)22-14-36-26(28-22)29-23(30)15-35-19-12-8-17(9-13-19)27-24(31)20-4-2-3-5-21(20)25(32)33/h2-14H,15H2,1H3,(H,27,31)(H,32,33)(H,28,29,30)
InChIKeyPHPRUNVMSPHOLX-UHFFFAOYSA-N
MW519.60 g/mol
LogP5.50
Rot. Bonds9

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

2-[[4-[2-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid (PubChem CID 19713040) has the molecular formula C26H21N3O5S2 and a molecular weight of 519.60 g/mol. Its IUPAC name is 2-[[4-[2-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid.

Molecular Properties

Compound Name2-[[4-[2-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid
PubChem CID19713040
Molecular FormulaC26H21N3O5S2
Molecular Weight519.60 g/mol
Exact Mass519.09
IUPAC Name2-[[4-[2-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid
SMILESCOc1ccc(-c2csc(NC(=O)CSc3ccc(NC(=O)c4ccccc4C(=O)O)cc3)n2)cc1
InChIInChI=1S/C26H21N3O5S2/c1-34-18-10-6-16(7-11-18)22-14-36-26(28-22)29-23(30)15-35-19-12-8-17(9-13-19)27-24(31)20-4-2-3-5-21(20)25(32)33/h2-14H,15H2,1H3,(H,27,31)(H,32,33)(H,28,29,30)
InChIKeyPHPRUNVMSPHOLX-UHFFFAOYSA-N
XLogP5.50
TPSA117.62 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.60
LogP ≤ 55.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 2-[[4-[2-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid with MolForge

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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-(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-ethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylphenyl]-2-methylbenzamide
CID 19711921
N-[4-[2-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylphenyl]-3-methylbenzamide
CID 19711981
N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-(4-methoxyphenyl)sulfanylacetamide
CID 23765637
N-[4-(4-acetamidophenyl)-1,3-thiazol-2-yl]-2-phenylsulfanylacetamide
CID 26893874
N-[4-[4-(methanesulfonamido)phenyl]-1,3-thiazol-2-yl]-2-(4-methoxyphenyl)sulfanylacetamide
CID 24568443
N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-2-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]acetamide
CID 3971135
N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-2-(4-methoxyphenyl)sulfanylacetamide
CID 18586091
N-[(Z)-1-(2-chlorophenyl)-3-[4-[2-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 22191372

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[2-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid?
The IUPAC name of 2-[[4-[2-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid (CID 19713040) is 2-[[4-[2-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid.
What is the SMILES notation for 2-[[4-[2-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid?
The canonical SMILES for 2-[[4-[2-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid is COc1ccc(-c2csc(NC(=O)CSc3ccc(NC(=O)c4ccccc4C(=O)O)cc3)n2)cc1.
What is the InChIKey of 2-[[4-[2-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid?
The InChIKey is PHPRUNVMSPHOLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21N3O5S2/c1-34-18-10-6-16(7-11-18)22-14-36-26(28-22)29-23(30)15-35-19-12-8-17(9-13-19)27-24(31)20-4-2-3-5-21(20)25(32)33/h2-14H,15H2,1H3,(H,27,31)(H,32,33)(H,28,29,30).
What are the key properties of 2-[[4-[2-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid?
2-[[4-[2-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid has a molecular weight of 519.60 g/mol, XLogP of 5.50, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[2-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid is sourced from PubChem (CID 19713040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).