2-(3-methylbut-2-enoxy)-4-(1,3-thiazol-2-ylamino)benzoic acid

C15H16N2O3S — CID 15956097

IUPAC2-(3-methylbut-2-enoxy)-4-(1,3-thiazol-2-ylamino)benzoic acid
SMILESCC(C)=CCOc1cc(Nc2nccs2)ccc1C(=O)O
InChIInChI=1S/C15H16N2O3S/c1-10(2)5-7-20-13-9-11(3-4-12(13)14(18)19)17-15-16-6-8-21-15/h3-6,8-9H,7H2,1-2H3,(H,16,17)(H,18,19)
InChIKeyGHGUZYRFCSOUJQ-UHFFFAOYSA-N
MW304.37 g/mol
LogP3.93
Rot. Bonds6

About 2-(3-methylbut-2-enoxy)-4-(1,3-thiazol-2-ylamino)benzoic acid

2-(3-methylbut-2-enoxy)-4-(1,3-thiazol-2-ylamino)benzoic acid (PubChem CID 15956097) has the molecular formula C15H16N2O3S and a molecular weight of 304.37 g/mol. Its IUPAC name is 2-(3-methylbut-2-enoxy)-4-(1,3-thiazol-2-ylamino)benzoic acid.

Molecular Properties

Compound Name2-(3-methylbut-2-enoxy)-4-(1,3-thiazol-2-ylamino)benzoic acid
PubChem CID15956097
Molecular FormulaC15H16N2O3S
Molecular Weight304.37 g/mol
Exact Mass304.09
IUPAC Name2-(3-methylbut-2-enoxy)-4-(1,3-thiazol-2-ylamino)benzoic acid
SMILESCC(C)=CCOc1cc(Nc2nccs2)ccc1C(=O)O
InChIInChI=1S/C15H16N2O3S/c1-10(2)5-7-20-13-9-11(3-4-12(13)14(18)19)17-15-16-6-8-21-15/h3-6,8-9H,7H2,1-2H3,(H,16,17)(H,18,19)
InChIKeyGHGUZYRFCSOUJQ-UHFFFAOYSA-N
XLogP3.93
TPSA71.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.37
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

4-(3,3-dimethylbutyrylamino)-2-methoxy-N-thiazol-2-ylbenzamide
CID 11473488
2-ethoxy-N-(1,3-thiazol-2-yl)benzamide
CID 652520
4-(3,3-Dimethyl-butyrylamino)-5-fluoro-2-methoxy-N-thiazol-2-yl-benzamide
CID 51050227
N-[4-methyl-3-(3-methylbut-2-enoxy)phenyl]thiazol-2-amine
CID 15956090
N-[4-ethyl-3-(3-methylbut-2-enoxy)phenyl]thiazol-2-amine
CID 15956093
2-(3-Furylmethoxy)-4-(thiazol-2-ylamino)benzonitrile
CID 15956101
2-Hydroxy-4-[[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]amino]benzoic acid
CID 1075912
Ethyl 4-{[(1,3-thiazol-2-yl)carbamothioyl]amino}benzoate
CID 5034257
N-[3-(3-methylbut-2-enoxy)-4-propyl-phenyl]thiazol-2-amine
CID 15956094
Benzamide, 5-amino-2-(octyloxy)-N-(2-thiazolyl)-
CID 203061
2-(Thiazol-2-ylcarbamoyl)phenyl acetate
CID 3363745
2-[4-Fluoro-2-(3-thiazol-2-yl-ureido)-phenoxy]-benzoic acid
CID 86593078

Frequently Asked Questions

What is the IUPAC name of 2-(3-methylbut-2-enoxy)-4-(1,3-thiazol-2-ylamino)benzoic acid?
The IUPAC name of 2-(3-methylbut-2-enoxy)-4-(1,3-thiazol-2-ylamino)benzoic acid (CID 15956097) is 2-(3-methylbut-2-enoxy)-4-(1,3-thiazol-2-ylamino)benzoic acid.
What is the SMILES notation for 2-(3-methylbut-2-enoxy)-4-(1,3-thiazol-2-ylamino)benzoic acid?
The canonical SMILES for 2-(3-methylbut-2-enoxy)-4-(1,3-thiazol-2-ylamino)benzoic acid is CC(C)=CCOc1cc(Nc2nccs2)ccc1C(=O)O.
What is the InChIKey of 2-(3-methylbut-2-enoxy)-4-(1,3-thiazol-2-ylamino)benzoic acid?
The InChIKey is GHGUZYRFCSOUJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O3S/c1-10(2)5-7-20-13-9-11(3-4-12(13)14(18)19)17-15-16-6-8-21-15/h3-6,8-9H,7H2,1-2H3,(H,16,17)(H,18,19).
What are the key properties of 2-(3-methylbut-2-enoxy)-4-(1,3-thiazol-2-ylamino)benzoic acid?
2-(3-methylbut-2-enoxy)-4-(1,3-thiazol-2-ylamino)benzoic acid has a molecular weight of 304.37 g/mol, XLogP of 3.93, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylbut-2-enoxy)-4-(1,3-thiazol-2-ylamino)benzoic acid is sourced from PubChem (CID 15956097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).