8-[[3-[2-[[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid

C37H29N3O5S2 — CID 18895530

IUPAC8-[[3-[2-[[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid
SMILESCCOc1ccc(-c2csc(NC(=O)C(Sc3cccc(NC(=O)c4cccc5cccc(C(=O)O)c45)c3)c3ccccc3)n2)cc1
InChIInChI=1S/C37H29N3O5S2/c1-2-45-27-19-17-23(18-20-27)31-22-46-37(39-31)40-35(42)33(25-9-4-3-5-10-25)47-28-14-8-13-26(21-28)38-34(41)29-15-6-11-24-12-7-16-30(32(24)29)36(43)44/h3-22,33H,2H2,1H3,(H,38,41)(H,43,44)(H,39,40,42)
InChIKeySQLOEQGXZBOGFH-UHFFFAOYSA-N
MW659.79 g/mol
LogP8.78
Rot. Bonds11

About 8-[[3-[2-[[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid

8-[[3-[2-[[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid (PubChem CID 18895530) has the molecular formula C37H29N3O5S2 and a molecular weight of 659.79 g/mol. Its IUPAC name is 8-[[3-[2-[[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid.

Molecular Properties

Compound Name8-[[3-[2-[[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid
PubChem CID18895530
Molecular FormulaC37H29N3O5S2
Molecular Weight659.79 g/mol
Exact Mass659.15
IUPAC Name8-[[3-[2-[[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid
SMILESCCOc1ccc(-c2csc(NC(=O)C(Sc3cccc(NC(=O)c4cccc5cccc(C(=O)O)c45)c3)c3ccccc3)n2)cc1
InChIInChI=1S/C37H29N3O5S2/c1-2-45-27-19-17-23(18-20-27)31-22-46-37(39-31)40-35(42)33(25-9-4-3-5-10-25)47-28-14-8-13-26(21-28)38-34(41)29-15-6-11-24-12-7-16-30(32(24)29)36(43)44/h3-22,33H,2H2,1H3,(H,38,41)(H,43,44)(H,39,40,42)
InChIKeySQLOEQGXZBOGFH-UHFFFAOYSA-N
XLogP8.78
TPSA117.62 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.79
LogP ≤ 58.78
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-[3-[2-[[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylphenyl]-4-methoxybenzamide
CID 18899694
8-[[3-[2-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid
CID 18895529
2-[[3-[1-[[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid
CID 18895080
8-[[3-[2-oxo-1-phenyl-2-[(4-thiophen-2-yl-1,3-thiazol-2-yl)amino]ethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid
CID 18895535
8-[[4-[1-[[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid
CID 19713340
N-[3-[2-[[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylphenyl]cyclohexanecarboxamide
CID 18900702
N-[3-[1-[[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylphenyl]-2-fluorobenzamide
CID 18899712
N-[4-[2-[[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylphenyl]naphthalene-2-carboxamide
CID 19712263
2-fluoro-N-[3-[2-oxo-1-phenyl-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl]sulfanylphenyl]benzamide
CID 18899768
N-[(E)-1-(4-ethoxyphenyl)-3-[3-[2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 19303280
N-[(E)-3-[3-[2-[[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylanilino]-1-(2-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19303063

Frequently Asked Questions

What is the IUPAC name of 8-[[3-[2-[[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid?
The IUPAC name of 8-[[3-[2-[[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid (CID 18895530) is 8-[[3-[2-[[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid.
What is the SMILES notation for 8-[[3-[2-[[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid?
The canonical SMILES for 8-[[3-[2-[[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid is CCOc1ccc(-c2csc(NC(=O)C(Sc3cccc(NC(=O)c4cccc5cccc(C(=O)O)c45)c3)c3ccccc3)n2)cc1.
What is the InChIKey of 8-[[3-[2-[[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid?
The InChIKey is SQLOEQGXZBOGFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H29N3O5S2/c1-2-45-27-19-17-23(18-20-27)31-22-46-37(39-31)40-35(42)33(25-9-4-3-5-10-25)47-28-14-8-13-26(21-28)38-34(41)29-15-6-11-24-12-7-16-30(32(24)29)36(43)44/h3-22,33H,2H2,1H3,(H,38,41)(H,43,44)(H,39,40,42).
What are the key properties of 8-[[3-[2-[[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid?
8-[[3-[2-[[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid has a molecular weight of 659.79 g/mol, XLogP of 8.78, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[[3-[2-[[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid is sourced from PubChem (CID 18895530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).