2-[2-(3-chloro-4-methylanilino)-4-(4-methylcyclohexa-2,4-dien-1-yl)-1,3-thiazol-5-yl]acetic acid

C19H19ClN2O2S — CID 89175734

IUPAC2-[2-(3-chloro-4-methylanilino)-4-(4-methylcyclohexa-2,4-dien-1-yl)-1,3-thiazol-5-yl]acetic acid
SMILESCC1=CCC(c2nc(Nc3ccc(C)c(Cl)c3)sc2CC(=O)O)C=C1
InChIInChI=1S/C19H19ClN2O2S/c1-11-3-6-13(7-4-11)18-16(10-17(23)24)25-19(22-18)21-14-8-5-12(2)15(20)9-14/h3-6,8-9,13H,7,10H2,1-2H3,(H,21,22)(H,23,24)
InChIKeyKBQIJNDQZSMHIZ-UHFFFAOYSA-N
MW374.89 g/mol
LogP5.47
Rot. Bonds5

About 2-[2-(3-chloro-4-methylanilino)-4-(4-methylcyclohexa-2,4-dien-1-yl)-1,3-thiazol-5-yl]acetic acid

2-[2-(3-chloro-4-methylanilino)-4-(4-methylcyclohexa-2,4-dien-1-yl)-1,3-thiazol-5-yl]acetic acid (PubChem CID 89175734) has the molecular formula C19H19ClN2O2S and a molecular weight of 374.89 g/mol. Its IUPAC name is 2-[2-(3-chloro-4-methylanilino)-4-(4-methylcyclohexa-2,4-dien-1-yl)-1,3-thiazol-5-yl]acetic acid.

Molecular Properties

Compound Name2-[2-(3-chloro-4-methylanilino)-4-(4-methylcyclohexa-2,4-dien-1-yl)-1,3-thiazol-5-yl]acetic acid
PubChem CID89175734
Molecular FormulaC19H19ClN2O2S
Molecular Weight374.89 g/mol
Exact Mass374.09
IUPAC Name2-[2-(3-chloro-4-methylanilino)-4-(4-methylcyclohexa-2,4-dien-1-yl)-1,3-thiazol-5-yl]acetic acid
SMILESCC1=CCC(c2nc(Nc3ccc(C)c(Cl)c3)sc2CC(=O)O)C=C1
InChIInChI=1S/C19H19ClN2O2S/c1-11-3-6-13(7-4-11)18-16(10-17(23)24)25-19(22-18)21-14-8-5-12(2)15(20)9-14/h3-6,8-9,13H,7,10H2,1-2H3,(H,21,22)(H,23,24)
InChIKeyKBQIJNDQZSMHIZ-UHFFFAOYSA-N
XLogP5.47
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.89
LogP ≤ 55.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-(3-chloro-4-methylanilino)-4-(4-methylphenyl)-1,3-thiazol-5-yl]acetic acid
CID 1001993
3-[2-(3-chloro-4-methylanilino)-4-methyl-1,3-thiazol-5-yl]propanoic acid
CID 94777032
2-[4-methyl-2-(4-propan-2-ylanilino)-1,3-thiazol-5-yl]acetic acid
CID 82065114
2-[2-(4-methylanilino)-4-(4-methylphenyl)-1,3-thiazol-5-yl]acetic acid
CID 956764
5-(carboxymethyl)-2-(3-chloroanilino)-1,3-thiazole-4-carboxylic acid
CID 10425688
2-[2-(4-methylanilino)-4-(4-propan-2-ylphenyl)-1,3-thiazol-5-yl]acetic acid
CID 2295082
2-[2-(4-bromoanilino)-4-(2,5-dimethylphenyl)-1,3-thiazol-5-yl]acetic acid
CID 1339805
2-[2-(3-methylanilino)-4-(4-methylphenyl)-1,3-thiazol-5-yl]acetic acid
CID 956720
2-[2-(3-chloroanilino)-4-(4-chlorophenyl)-1,3-thiazol-5-yl]acetic acid
CID 100950880
3-[2-(3-chloro-4-methylanilino)-4-hydroxy-1,3-thiazol-5-yl]-7-methylindol-2-one
CID 1310166
2-[2-(3-chloroanilino)-4-(4-methoxyphenyl)-1,3-thiazol-5-yl]acetic acid
CID 1342093
2-[2-anilino-4-(4-propan-2-ylphenyl)-1,3-thiazol-5-yl]acetic acid
CID 23913706

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-chloro-4-methylanilino)-4-(4-methylcyclohexa-2,4-dien-1-yl)-1,3-thiazol-5-yl]acetic acid?
The IUPAC name of 2-[2-(3-chloro-4-methylanilino)-4-(4-methylcyclohexa-2,4-dien-1-yl)-1,3-thiazol-5-yl]acetic acid (CID 89175734) is 2-[2-(3-chloro-4-methylanilino)-4-(4-methylcyclohexa-2,4-dien-1-yl)-1,3-thiazol-5-yl]acetic acid.
What is the SMILES notation for 2-[2-(3-chloro-4-methylanilino)-4-(4-methylcyclohexa-2,4-dien-1-yl)-1,3-thiazol-5-yl]acetic acid?
The canonical SMILES for 2-[2-(3-chloro-4-methylanilino)-4-(4-methylcyclohexa-2,4-dien-1-yl)-1,3-thiazol-5-yl]acetic acid is CC1=CCC(c2nc(Nc3ccc(C)c(Cl)c3)sc2CC(=O)O)C=C1.
What is the InChIKey of 2-[2-(3-chloro-4-methylanilino)-4-(4-methylcyclohexa-2,4-dien-1-yl)-1,3-thiazol-5-yl]acetic acid?
The InChIKey is KBQIJNDQZSMHIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClN2O2S/c1-11-3-6-13(7-4-11)18-16(10-17(23)24)25-19(22-18)21-14-8-5-12(2)15(20)9-14/h3-6,8-9,13H,7,10H2,1-2H3,(H,21,22)(H,23,24).
What are the key properties of 2-[2-(3-chloro-4-methylanilino)-4-(4-methylcyclohexa-2,4-dien-1-yl)-1,3-thiazol-5-yl]acetic acid?
2-[2-(3-chloro-4-methylanilino)-4-(4-methylcyclohexa-2,4-dien-1-yl)-1,3-thiazol-5-yl]acetic acid has a molecular weight of 374.89 g/mol, XLogP of 5.47, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-chloro-4-methylanilino)-4-(4-methylcyclohexa-2,4-dien-1-yl)-1,3-thiazol-5-yl]acetic acid is sourced from PubChem (CID 89175734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).