2-[2-[[4-[[2-(2,2-dimethylpropylsulfanyl)anilino]methyl]benzoyl]amino]-1,3-thiazol-4-yl]acetic acid

C24H27N3O3S2 — CID 145489261

IUPAC2-[2-[[4-[[2-(2,2-dimethylpropylsulfanyl)anilino]methyl]benzoyl]amino]-1,3-thiazol-4-yl]acetic acid
SMILESCC(C)(C)CSc1ccccc1NCc1ccc(C(=O)Nc2nc(CC(=O)O)cs2)cc1
InChIInChI=1S/C24H27N3O3S2/c1-24(2,3)15-32-20-7-5-4-6-19(20)25-13-16-8-10-17(11-9-16)22(30)27-23-26-18(14-31-23)12-21(28)29/h4-11,14,25H,12-13,15H2,1-3H3,(H,28,29)(H,26,27,30)
InChIKeyFTHWOBCAMMDHLV-UHFFFAOYSA-N
MW469.63 g/mol
LogP5.77
Rot. Bonds9

About 2-[2-[[4-[[2-(2,2-dimethylpropylsulfanyl)anilino]methyl]benzoyl]amino]-1,3-thiazol-4-yl]acetic acid

2-[2-[[4-[[2-(2,2-dimethylpropylsulfanyl)anilino]methyl]benzoyl]amino]-1,3-thiazol-4-yl]acetic acid (PubChem CID 145489261) has the molecular formula C24H27N3O3S2 and a molecular weight of 469.63 g/mol. Its IUPAC name is 2-[2-[[4-[[2-(2,2-dimethylpropylsulfanyl)anilino]methyl]benzoyl]amino]-1,3-thiazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[[4-[[2-(2,2-dimethylpropylsulfanyl)anilino]methyl]benzoyl]amino]-1,3-thiazol-4-yl]acetic acid
PubChem CID145489261
Molecular FormulaC24H27N3O3S2
Molecular Weight469.63 g/mol
Exact Mass469.15
IUPAC Name2-[2-[[4-[[2-(2,2-dimethylpropylsulfanyl)anilino]methyl]benzoyl]amino]-1,3-thiazol-4-yl]acetic acid
SMILESCC(C)(C)CSc1ccccc1NCc1ccc(C(=O)Nc2nc(CC(=O)O)cs2)cc1
InChIInChI=1S/C24H27N3O3S2/c1-24(2,3)15-32-20-7-5-4-6-19(20)25-13-16-8-10-17(11-9-16)22(30)27-23-26-18(14-31-23)12-21(28)29/h4-11,14,25H,12-13,15H2,1-3H3,(H,28,29)(H,26,27,30)
InChIKeyFTHWOBCAMMDHLV-UHFFFAOYSA-N
XLogP5.77
TPSA91.32 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.63
LogP ≤ 55.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 2-[2-[[4-[[2-(2,2-dimethylpropylsulfanyl)anilino]methyl]benzoyl]amino]-1,3-thiazol-4-yl]acetic acid with MolForge

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Related Compounds

2-[2-[[4-[(2-heptan-4-ylsulfanylanilino)methyl]benzoyl]amino]-1,3-thiazol-4-yl]acetic acid
CID 145488942
2-[2-[[4-[[2-(cyclopentylmethylsulfanyl)anilino]methyl]benzoyl]amino]-1,3-thiazol-4-yl]acetic acid
CID 145489114
2-[2-[[4-[[2-(3-ethylpentyl)anilino]methyl]benzoyl]amino]-1,3-thiazol-4-yl]acetic acid
CID 25122839
2-[2-[[4-[[2-(4-fluorophenyl)anilino]methyl]benzoyl]amino]-1,3-thiazol-4-yl]acetic acid
CID 145489069
2-[2-[[4-[[2-(cyclohexylmethyl)anilino]methyl]benzoyl]amino]-1,3-thiazol-4-yl]acetic acid
CID 145489055
2-[2-[[4-[[2-[2-(oxan-4-yl)ethyl]anilino]methyl]benzoyl]amino]-1,3-thiazol-4-yl]acetic acid
CID 145488959
3-[2-[[4-[[2-(trifluoromethyl)anilino]methyl]benzoyl]amino]-1,3-thiazol-4-yl]propanoic acid
CID 25122095
2-[2-[[4-(methylsulfanylmethyl)benzoyl]amino]-1,3-thiazol-4-yl]acetic acid
CID 43242168
4-[(2-bromoanilino)methyl]-N-[4-(hydroxymethyl)-1,3-thiazol-2-yl]benzamide
CID 145489204
2-[2-[(4-iodobenzoyl)amino]-1,3-thiazol-4-yl]acetic acid
CID 43089417
N-[4-(2-hydroxyethyl)-1,3-thiazol-2-yl]-4-[(2-pyridin-2-ylanilino)methyl]benzamide
CID 145488903
2-[2-[(4-methoxyphenyl)methylamino]-1,3-thiazol-4-yl]acetic acid
CID 9148773

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[4-[[2-(2,2-dimethylpropylsulfanyl)anilino]methyl]benzoyl]amino]-1,3-thiazol-4-yl]acetic acid?
The IUPAC name of 2-[2-[[4-[[2-(2,2-dimethylpropylsulfanyl)anilino]methyl]benzoyl]amino]-1,3-thiazol-4-yl]acetic acid (CID 145489261) is 2-[2-[[4-[[2-(2,2-dimethylpropylsulfanyl)anilino]methyl]benzoyl]amino]-1,3-thiazol-4-yl]acetic acid.
What is the SMILES notation for 2-[2-[[4-[[2-(2,2-dimethylpropylsulfanyl)anilino]methyl]benzoyl]amino]-1,3-thiazol-4-yl]acetic acid?
The canonical SMILES for 2-[2-[[4-[[2-(2,2-dimethylpropylsulfanyl)anilino]methyl]benzoyl]amino]-1,3-thiazol-4-yl]acetic acid is CC(C)(C)CSc1ccccc1NCc1ccc(C(=O)Nc2nc(CC(=O)O)cs2)cc1.
What is the InChIKey of 2-[2-[[4-[[2-(2,2-dimethylpropylsulfanyl)anilino]methyl]benzoyl]amino]-1,3-thiazol-4-yl]acetic acid?
The InChIKey is FTHWOBCAMMDHLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O3S2/c1-24(2,3)15-32-20-7-5-4-6-19(20)25-13-16-8-10-17(11-9-16)22(30)27-23-26-18(14-31-23)12-21(28)29/h4-11,14,25H,12-13,15H2,1-3H3,(H,28,29)(H,26,27,30).
What are the key properties of 2-[2-[[4-[[2-(2,2-dimethylpropylsulfanyl)anilino]methyl]benzoyl]amino]-1,3-thiazol-4-yl]acetic acid?
2-[2-[[4-[[2-(2,2-dimethylpropylsulfanyl)anilino]methyl]benzoyl]amino]-1,3-thiazol-4-yl]acetic acid has a molecular weight of 469.63 g/mol, XLogP of 5.77, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[4-[[2-(2,2-dimethylpropylsulfanyl)anilino]methyl]benzoyl]amino]-1,3-thiazol-4-yl]acetic acid is sourced from PubChem (CID 145489261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).