4-[[2-[[2-(2-methoxybenzoyl)-4-methylphenyl]carbamoylamino]-1,3-thiazol-5-yl]methylsulfonyl]benzoic acid

C27H23N3O7S2 — CID 87230387

IUPAC4-[[2-[[2-(2-methoxybenzoyl)-4-methylphenyl]carbamoylamino]-1,3-thiazol-5-yl]methylsulfonyl]benzoic acid
SMILESCOc1ccccc1C(=O)c1cc(C)ccc1NC(=O)Nc1ncc(CS(=O)(=O)c2ccc(C(=O)O)cc2)s1
InChIInChI=1S/C27H23N3O7S2/c1-16-7-12-22(21(13-16)24(31)20-5-3-4-6-23(20)37-2)29-26(34)30-27-28-14-18(38-27)15-39(35,36)19-10-8-17(9-11-19)25(32)33/h3-14H,15H2,1-2H3,(H,32,33)(H2,28,29,30,34)
InChIKeyKYQIKHYHKIFQQB-UHFFFAOYSA-N
MW565.63 g/mol
LogP5.01
Rot. Bonds9

About 4-[[2-[[2-(2-methoxybenzoyl)-4-methylphenyl]carbamoylamino]-1,3-thiazol-5-yl]methylsulfonyl]benzoic acid

4-[[2-[[2-(2-methoxybenzoyl)-4-methylphenyl]carbamoylamino]-1,3-thiazol-5-yl]methylsulfonyl]benzoic acid (PubChem CID 87230387) has the molecular formula C27H23N3O7S2 and a molecular weight of 565.63 g/mol. Its IUPAC name is 4-[[2-[[2-(2-methoxybenzoyl)-4-methylphenyl]carbamoylamino]-1,3-thiazol-5-yl]methylsulfonyl]benzoic acid.

Molecular Properties

Compound Name4-[[2-[[2-(2-methoxybenzoyl)-4-methylphenyl]carbamoylamino]-1,3-thiazol-5-yl]methylsulfonyl]benzoic acid
PubChem CID87230387
Molecular FormulaC27H23N3O7S2
Molecular Weight565.63 g/mol
Exact Mass565.10
IUPAC Name4-[[2-[[2-(2-methoxybenzoyl)-4-methylphenyl]carbamoylamino]-1,3-thiazol-5-yl]methylsulfonyl]benzoic acid
SMILESCOc1ccccc1C(=O)c1cc(C)ccc1NC(=O)Nc1ncc(CS(=O)(=O)c2ccc(C(=O)O)cc2)s1
InChIInChI=1S/C27H23N3O7S2/c1-16-7-12-22(21(13-16)24(31)20-5-3-4-6-23(20)37-2)29-26(34)30-27-28-14-18(38-27)15-39(35,36)19-10-8-17(9-11-19)25(32)33/h3-14H,15H2,1-2H3,(H,32,33)(H2,28,29,30,34)
InChIKeyKYQIKHYHKIFQQB-UHFFFAOYSA-N
XLogP5.01
TPSA151.76 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.63
LogP ≤ 55.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

1-[2-(2-methoxybenzoyl)-4-methylphenyl]-3-[5-(1H-1,2,4-triazol-5-ylsulfonylmethyl)-1,3-thiazol-2-yl]urea
CID 87230723
4-[[2-[(4-methyl-2-piperidin-1-ylphenyl)carbamoylamino]-1,3-thiazol-5-yl]methylsulfonyl]benzoic acid
CID 87231472
3-[4-[[2-[[2-(2-methoxybenzoyl)-4-methylphenyl]carbamoylamino]-1,3-thiazol-5-yl]methoxy]phenyl]propanoic acid
CID 87229992
6-[[2-[[2-(2-methoxybenzoyl)-4-methylphenyl]carbamoylamino]-1,3-thiazol-5-yl]sulfanyl]pyridine-3-carboxylic acid;1-[2-(2-methoxybenzoyl)-4-methylphenyl]-3-(5-pyridin-2-ylsulfanyl-1,3-thiazol-2-yl)urea
CID 161326479
1-[2-(2-methoxybenzoyl)-4-methylphenyl]-3-[5-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1,3-thiazol-2-yl]urea;1-[2-(2-methoxybenzoyl)-4-methylphenyl]-3-[5-[2-(1H-1,2,4-triazol-5-yl)ethyl]-1,3-thiazol-2-yl]urea
CID 87417323
2-[5-bromo-2-[[2-(2-methoxybenzoyl)-4-methylphenyl]carbamoylamino]-1,3-thiazol-4-yl]acetic acid;2-[5-chloro-2-[[2-(2-methoxybenzoyl)-4-methylphenyl]carbamoylamino]-1,3-thiazol-4-yl]acetic acid
CID 157389716
4-methoxy-3-[(5-methyl-1,3-thiazol-2-yl)carbamoylamino]benzoic acid
CID 63744641
N-[5-(2-hydroxyethyl)-1,3-thiazol-2-yl]-2-methoxybenzamide
CID 167969899
N-(2-benzoyl-4-methylphenyl)-3-(4-methoxyphenyl)sulfonylpropanamide
CID 18586245
1-[2-(2-methoxybenzoyl)-4-methylphenyl]-3-[4-(morpholine-4-carbonyl)-1,3-thiazol-2-yl]urea;methyl N-[[2-[[2-(2-methoxybenzoyl)-4-methylphenyl]carbamoylamino]-1,3-thiazol-4-yl]methyl]carbamate
CID 159160427
1-[4-[(diaminomethylideneamino)methyl]-1,3-thiazol-2-yl]-3-[2-(2-methoxybenzoyl)-4-methylphenyl]urea;2-[[2-[[2-(2-methoxybenzoyl)-4-methylphenyl]carbamoylamino]-1,3-thiazol-4-yl]methylcarbamoylamino]acetic acid
CID 158867574
2-methoxy-N-(5-methyl-1,3-thiazol-2-yl)benzamide
CID 803477

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[[2-(2-methoxybenzoyl)-4-methylphenyl]carbamoylamino]-1,3-thiazol-5-yl]methylsulfonyl]benzoic acid?
The IUPAC name of 4-[[2-[[2-(2-methoxybenzoyl)-4-methylphenyl]carbamoylamino]-1,3-thiazol-5-yl]methylsulfonyl]benzoic acid (CID 87230387) is 4-[[2-[[2-(2-methoxybenzoyl)-4-methylphenyl]carbamoylamino]-1,3-thiazol-5-yl]methylsulfonyl]benzoic acid.
What is the SMILES notation for 4-[[2-[[2-(2-methoxybenzoyl)-4-methylphenyl]carbamoylamino]-1,3-thiazol-5-yl]methylsulfonyl]benzoic acid?
The canonical SMILES for 4-[[2-[[2-(2-methoxybenzoyl)-4-methylphenyl]carbamoylamino]-1,3-thiazol-5-yl]methylsulfonyl]benzoic acid is COc1ccccc1C(=O)c1cc(C)ccc1NC(=O)Nc1ncc(CS(=O)(=O)c2ccc(C(=O)O)cc2)s1.
What is the InChIKey of 4-[[2-[[2-(2-methoxybenzoyl)-4-methylphenyl]carbamoylamino]-1,3-thiazol-5-yl]methylsulfonyl]benzoic acid?
The InChIKey is KYQIKHYHKIFQQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23N3O7S2/c1-16-7-12-22(21(13-16)24(31)20-5-3-4-6-23(20)37-2)29-26(34)30-27-28-14-18(38-27)15-39(35,36)19-10-8-17(9-11-19)25(32)33/h3-14H,15H2,1-2H3,(H,32,33)(H2,28,29,30,34).
What are the key properties of 4-[[2-[[2-(2-methoxybenzoyl)-4-methylphenyl]carbamoylamino]-1,3-thiazol-5-yl]methylsulfonyl]benzoic acid?
4-[[2-[[2-(2-methoxybenzoyl)-4-methylphenyl]carbamoylamino]-1,3-thiazol-5-yl]methylsulfonyl]benzoic acid has a molecular weight of 565.63 g/mol, XLogP of 5.01, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[[2-(2-methoxybenzoyl)-4-methylphenyl]carbamoylamino]-1,3-thiazol-5-yl]methylsulfonyl]benzoic acid is sourced from PubChem (CID 87230387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).