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

C29H27N3O5S2 — CID 18895080

IUPAC2-[[3-[1-[[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid
SMILESCCOc1ccc(-c2csc(NC(=O)C(CC)Sc3cccc(NC(=O)c4ccccc4C(=O)O)c3)n2)cc1
InChIInChI=1S/C29H27N3O5S2/c1-3-25(27(34)32-29-31-24(17-38-29)18-12-14-20(15-13-18)37-4-2)39-21-9-7-8-19(16-21)30-26(33)22-10-5-6-11-23(22)28(35)36/h5-17,25H,3-4H2,1-2H3,(H,30,33)(H,35,36)(H,31,32,34)
InChIKeyHYOJLSXKXCFNDV-UHFFFAOYSA-N
MW561.69 g/mol
LogP6.67
Rot. Bonds11

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

2-[[3-[1-[[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid (PubChem CID 18895080) has the molecular formula C29H27N3O5S2 and a molecular weight of 561.69 g/mol. Its IUPAC name is 2-[[3-[1-[[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid.

Molecular Properties

Compound Name2-[[3-[1-[[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid
PubChem CID18895080
Molecular FormulaC29H27N3O5S2
Molecular Weight561.69 g/mol
Exact Mass561.14
IUPAC Name2-[[3-[1-[[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid
SMILESCCOc1ccc(-c2csc(NC(=O)C(CC)Sc3cccc(NC(=O)c4ccccc4C(=O)O)c3)n2)cc1
InChIInChI=1S/C29H27N3O5S2/c1-3-25(27(34)32-29-31-24(17-38-29)18-12-14-20(15-13-18)37-4-2)39-21-9-7-8-19(16-21)30-26(33)22-10-5-6-11-23(22)28(35)36/h5-17,25H,3-4H2,1-2H3,(H,30,33)(H,35,36)(H,31,32,34)
InChIKeyHYOJLSXKXCFNDV-UHFFFAOYSA-N
XLogP6.67
TPSA117.62 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.69
LogP ≤ 56.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

8-[[3-[1-[[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid
CID 18895512
N-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]-2-[3-[(2-phenylacetyl)amino]phenyl]sulfanylbutanamide
CID 18900252
8-[[3-[2-[[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid
CID 18895530
N-[3-[1-[[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylphenyl]-2-fluorobenzamide
CID 18899712
N-[3-[1-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl]sulfanylphenyl]-2-methylbenzamide
CID 18900400
2-methyl-N-[3-[1-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)amino]-1-oxobutan-2-yl]sulfanylphenyl]benzamide
CID 18900390
4-[[3-[1-[[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid
CID 18895303
N-[3-[2-[[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylphenyl]-4-methoxybenzamide
CID 18899694
2-[[3-[1-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid
CID 18895045
4-fluoro-N-[3-[1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]butan-2-yl]sulfanylphenyl]benzamide
CID 18899822
2,6-dimethoxy-N-[3-[1-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl]sulfanylphenyl]benzamide
CID 18900765
3-methoxy-N-[3-[1-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl]sulfanylphenyl]benzamide
CID 18899613

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[1-[[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid?
The IUPAC name of 2-[[3-[1-[[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid (CID 18895080) is 2-[[3-[1-[[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid.
What is the SMILES notation for 2-[[3-[1-[[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid?
The canonical SMILES for 2-[[3-[1-[[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid is CCOc1ccc(-c2csc(NC(=O)C(CC)Sc3cccc(NC(=O)c4ccccc4C(=O)O)c3)n2)cc1.
What is the InChIKey of 2-[[3-[1-[[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid?
The InChIKey is HYOJLSXKXCFNDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27N3O5S2/c1-3-25(27(34)32-29-31-24(17-38-29)18-12-14-20(15-13-18)37-4-2)39-21-9-7-8-19(16-21)30-26(33)22-10-5-6-11-23(22)28(35)36/h5-17,25H,3-4H2,1-2H3,(H,30,33)(H,35,36)(H,31,32,34).
What are the key properties of 2-[[3-[1-[[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid?
2-[[3-[1-[[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid has a molecular weight of 561.69 g/mol, XLogP of 6.67, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[1-[[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid is sourced from PubChem (CID 18895080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).