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

C26H20FN3O4S2 — CID 18895045

IUPAC2-[[3-[1-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid
SMILESCC(Sc1cccc(NC(=O)c2ccccc2C(=O)O)c1)C(=O)Nc1nc(-c2ccc(F)cc2)cs1
InChIInChI=1S/C26H20FN3O4S2/c1-15(23(31)30-26-29-22(14-35-26)16-9-11-17(27)12-10-16)36-19-6-4-5-18(13-19)28-24(32)20-7-2-3-8-21(20)25(33)34/h2-15H,1H3,(H,28,32)(H,33,34)(H,29,30,31)
InChIKeyCNFRSQAWUXNGSC-UHFFFAOYSA-N
MW521.60 g/mol
LogP6.02
Rot. Bonds8

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

2-[[3-[1-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid (PubChem CID 18895045) has the molecular formula C26H20FN3O4S2 and a molecular weight of 521.60 g/mol. Its IUPAC name is 2-[[3-[1-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid.

Molecular Properties

Compound Name2-[[3-[1-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid
PubChem CID18895045
Molecular FormulaC26H20FN3O4S2
Molecular Weight521.60 g/mol
Exact Mass521.09
IUPAC Name2-[[3-[1-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid
SMILESCC(Sc1cccc(NC(=O)c2ccccc2C(=O)O)c1)C(=O)Nc1nc(-c2ccc(F)cc2)cs1
InChIInChI=1S/C26H20FN3O4S2/c1-15(23(31)30-26-29-22(14-35-26)16-9-11-17(27)12-10-16)36-19-6-4-5-18(13-19)28-24(32)20-7-2-3-8-21(20)25(33)34/h2-15H,1H3,(H,28,32)(H,33,34)(H,29,30,31)
InChIKeyCNFRSQAWUXNGSC-UHFFFAOYSA-N
XLogP6.02
TPSA108.39 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.60
LogP ≤ 56.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[3-[1-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid
CID 18895042
4-fluoro-N-[3-[1-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylphenyl]benzamide
CID 18899785
2-[[3-[1-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid
CID 18895047
2-[[4-[1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]propan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid
CID 19713018
N-[3-[1-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylphenyl]butanamide
CID 18899137
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-fluorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylphenyl]-3,3-dimethylbutanamide
CID 18900577
2-methyl-N-[3-[1-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)amino]-1-oxopropan-2-yl]sulfanylphenyl]benzamide
CID 18900354
N-[3-[1-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylphenyl]-2-fluorobenzamide
CID 18899711
(2S)-2-(4-fluorophenyl)sulfanyl-N-(4-phenyl-1,3-thiazol-2-yl)propanamide
CID 7228846
2-[[3-[1-[[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid
CID 18895080
(E)-4-oxo-4-[3-[1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]propan-2-yl]sulfanylanilino]but-2-enoic acid
CID 18895334

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[1-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid?
The IUPAC name of 2-[[3-[1-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid (CID 18895045) is 2-[[3-[1-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid.
What is the SMILES notation for 2-[[3-[1-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid?
The canonical SMILES for 2-[[3-[1-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid is CC(Sc1cccc(NC(=O)c2ccccc2C(=O)O)c1)C(=O)Nc1nc(-c2ccc(F)cc2)cs1.
What is the InChIKey of 2-[[3-[1-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid?
The InChIKey is CNFRSQAWUXNGSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20FN3O4S2/c1-15(23(31)30-26-29-22(14-35-26)16-9-11-17(27)12-10-16)36-19-6-4-5-18(13-19)28-24(32)20-7-2-3-8-21(20)25(33)34/h2-15H,1H3,(H,28,32)(H,33,34)(H,29,30,31).
What are the key properties of 2-[[3-[1-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid?
2-[[3-[1-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid has a molecular weight of 521.60 g/mol, XLogP of 6.02, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[1-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid is sourced from PubChem (CID 18895045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).