8-[[3-[1-[[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid

C33H29N3O4S2 — CID 18895523

IUPAC8-[[3-[1-[[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid
SMILESCCC(Sc1cccc(NC(=O)c2cccc3cccc(C(=O)O)c23)c1)C(=O)Nc1nc(-c2ccc(C)cc2)c(C)s1
InChIInChI=1S/C33H29N3O4S2/c1-4-27(31(38)36-33-35-29(20(3)41-33)22-16-14-19(2)15-17-22)42-24-11-7-10-23(18-24)34-30(37)25-12-5-8-21-9-6-13-26(28(21)25)32(39)40/h5-18,27H,4H2,1-3H3,(H,34,37)(H,39,40)(H,35,36,38)
InChIKeyHSDHOZKSXIIESW-UHFFFAOYSA-N
MW595.75 g/mol
LogP8.04
Rot. Bonds9

About 8-[[3-[1-[[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid

8-[[3-[1-[[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid (PubChem CID 18895523) has the molecular formula C33H29N3O4S2 and a molecular weight of 595.75 g/mol. Its IUPAC name is 8-[[3-[1-[[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid.

Molecular Properties

Compound Name8-[[3-[1-[[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid
PubChem CID18895523
Molecular FormulaC33H29N3O4S2
Molecular Weight595.75 g/mol
Exact Mass595.16
IUPAC Name8-[[3-[1-[[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid
SMILESCCC(Sc1cccc(NC(=O)c2cccc3cccc(C(=O)O)c23)c1)C(=O)Nc1nc(-c2ccc(C)cc2)c(C)s1
InChIInChI=1S/C33H29N3O4S2/c1-4-27(31(38)36-33-35-29(20(3)41-33)22-16-14-19(2)15-17-22)42-24-11-7-10-23(18-24)34-30(37)25-12-5-8-21-9-6-13-26(28(21)25)32(39)40/h5-18,27H,4H2,1-3H3,(H,34,37)(H,39,40)(H,35,36,38)
InChIKeyHSDHOZKSXIIESW-UHFFFAOYSA-N
XLogP8.04
TPSA108.39 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.75
LogP ≤ 58.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

3-chloro-N-[3-[1-[[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl]sulfanylphenyl]benzamide
CID 18899975
N-[(Z)-3-[3-[1-[[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl]sulfanylanilino]-1-(2-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19304064
8-[[3-[1-[[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid
CID 18895512
8-[[3-[1-(4-chloroanilino)-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid
CID 18897422
8-[[3-[1-(4-bromoanilino)-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid
CID 18897418
N-[(E)-1-[4-(dimethylamino)phenyl]-3-[3-[1-[[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 19302912
8-[[3-[1-(2-methoxyanilino)-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid
CID 18897454
8-[[3-[1-[(9-ethylcarbazol-3-yl)amino]-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid
CID 18898959
2-methyl-N-[3-[1-[(5-methyl-4-phenyl-1,3-thiazol-2-yl)amino]-1-oxopropan-2-yl]sulfanylphenyl]benzamide
CID 18900370
4-methyl-N-[3-[2-[(5-methyl-4-phenyl-1,3-thiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide
CID 18900568
4-methyl-N-[3-[1-[(4-methyl-1,3-thiazol-2-yl)amino]-1-oxobutan-2-yl]sulfanylphenyl]benzamide
CID 19299009
2-[[3-[1-(naphthalen-1-ylamino)-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid
CID 18895721

Frequently Asked Questions

What is the IUPAC name of 8-[[3-[1-[[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid?
The IUPAC name of 8-[[3-[1-[[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid (CID 18895523) is 8-[[3-[1-[[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid.
What is the SMILES notation for 8-[[3-[1-[[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid?
The canonical SMILES for 8-[[3-[1-[[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid is CCC(Sc1cccc(NC(=O)c2cccc3cccc(C(=O)O)c23)c1)C(=O)Nc1nc(-c2ccc(C)cc2)c(C)s1.
What is the InChIKey of 8-[[3-[1-[[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid?
The InChIKey is HSDHOZKSXIIESW-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H29N3O4S2/c1-4-27(31(38)36-33-35-29(20(3)41-33)22-16-14-19(2)15-17-22)42-24-11-7-10-23(18-24)34-30(37)25-12-5-8-21-9-6-13-26(28(21)25)32(39)40/h5-18,27H,4H2,1-3H3,(H,34,37)(H,39,40)(H,35,36,38).
What are the key properties of 8-[[3-[1-[[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid?
8-[[3-[1-[[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid has a molecular weight of 595.75 g/mol, XLogP of 8.04, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[[3-[1-[[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid is sourced from PubChem (CID 18895523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).