2-[4-(2-methylprop-2-enylsulfanylmethyl)phenyl]-1,3-thiazole-4-carboxylic acid

C15H15NO2S2 — CID 82178460

IUPAC2-[4-(2-methylprop-2-enylsulfanylmethyl)phenyl]-1,3-thiazole-4-carboxylic acid
SMILESC=C(C)CSCc1ccc(-c2nc(C(=O)O)cs2)cc1
InChIInChI=1S/C15H15NO2S2/c1-10(2)7-19-8-11-3-5-12(6-4-11)14-16-13(9-20-14)15(17)18/h3-6,9H,1,7-8H2,2H3,(H,17,18)
InChIKeyJSCIGCPBQXWIPA-UHFFFAOYSA-N
MW305.42 g/mol
LogP4.32
Rot. Bonds6

About 2-[4-(2-methylprop-2-enylsulfanylmethyl)phenyl]-1,3-thiazole-4-carboxylic acid

2-[4-(2-methylprop-2-enylsulfanylmethyl)phenyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 82178460) has the molecular formula C15H15NO2S2 and a molecular weight of 305.42 g/mol. Its IUPAC name is 2-[4-(2-methylprop-2-enylsulfanylmethyl)phenyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[4-(2-methylprop-2-enylsulfanylmethyl)phenyl]-1,3-thiazole-4-carboxylic acid
PubChem CID82178460
Molecular FormulaC15H15NO2S2
Molecular Weight305.42 g/mol
Exact Mass305.05
IUPAC Name2-[4-(2-methylprop-2-enylsulfanylmethyl)phenyl]-1,3-thiazole-4-carboxylic acid
SMILESC=C(C)CSCc1ccc(-c2nc(C(=O)O)cs2)cc1
InChIInChI=1S/C15H15NO2S2/c1-10(2)7-19-8-11-3-5-12(6-4-11)14-16-13(9-20-14)15(17)18/h3-6,9H,1,7-8H2,2H3,(H,17,18)
InChIKeyJSCIGCPBQXWIPA-UHFFFAOYSA-N
XLogP4.32
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.42
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(4-ethylphenyl)-1,3-thiazole-4-carboxylic acid
CID 4962607
2-(4-methylphenyl)-1,3-thiazole-4-carboxylic acid
CID 2794795
2-[2-[3-(2-methylprop-2-enylsulfanylmethyl)phenyl]-1,3-thiazol-4-yl]acetic acid
CID 94805173
2-(4-ethoxyphenyl)-1,3-thiazole-4-carboxylic acid
CID 20987012
2-[4-[[bis(prop-2-enyl)amino]methyl]phenyl]-1,3-thiazole-4-carboxylic acid
CID 39160338
2-[4-(4-methylphenoxy)phenyl]-1,3-thiazole-4-carboxylic acid
CID 20987125
2-[2-[[2-(methylamino)-2-oxoethyl]sulfanylmethyl]phenyl]-1,3-thiazole-4-carboxylic acid
CID 94805204
tert-butyl butanoate;2-(4-ethylphenyl)-1,3-thiazole-4-carboxylic acid
CID 170970178
2-[4-[(4-carboxypiperidin-1-yl)methyl]phenyl]-1,3-thiazole-4-carboxylic acid
CID 39160284
2-(4-cyclopropylphenyl)-1,3-thiazole-4-carboxylic acid
CID 79979819
2-[4-[(4-bromophenyl)methoxy]phenyl]-1,3-thiazole-4-carboxylic acid
CID 20988562
2-[4-(3-methylbutanoylamino)phenyl]-1,3-thiazole-4-carboxylic acid
CID 39163939

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-methylprop-2-enylsulfanylmethyl)phenyl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[4-(2-methylprop-2-enylsulfanylmethyl)phenyl]-1,3-thiazole-4-carboxylic acid (CID 82178460) is 2-[4-(2-methylprop-2-enylsulfanylmethyl)phenyl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[4-(2-methylprop-2-enylsulfanylmethyl)phenyl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[4-(2-methylprop-2-enylsulfanylmethyl)phenyl]-1,3-thiazole-4-carboxylic acid is C=C(C)CSCc1ccc(-c2nc(C(=O)O)cs2)cc1.
What is the InChIKey of 2-[4-(2-methylprop-2-enylsulfanylmethyl)phenyl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is JSCIGCPBQXWIPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO2S2/c1-10(2)7-19-8-11-3-5-12(6-4-11)14-16-13(9-20-14)15(17)18/h3-6,9H,1,7-8H2,2H3,(H,17,18).
What are the key properties of 2-[4-(2-methylprop-2-enylsulfanylmethyl)phenyl]-1,3-thiazole-4-carboxylic acid?
2-[4-(2-methylprop-2-enylsulfanylmethyl)phenyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 305.42 g/mol, XLogP of 4.32, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-methylprop-2-enylsulfanylmethyl)phenyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 82178460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).