5-methyl-4-[4-(2-methylphenyl)-1,3-thiazol-2-yl]thiophene-2-carbothioic S-acid

C16H13NOS3 — CID 141025779

IUPAC5-methyl-4-[4-(2-methylphenyl)-1,3-thiazol-2-yl]thiophene-2-carbothioic S-acid
SMILESCc1ccccc1-c1csc(-c2cc(C(=O)S)sc2C)n1
InChIInChI=1S/C16H13NOS3/c1-9-5-3-4-6-11(9)13-8-20-15(17-13)12-7-14(16(18)19)21-10(12)2/h3-8H,1-2H3,(H,18,19)
InChIKeyWWIDFNWDNJHQNC-UHFFFAOYSA-N
MW331.49 g/mol
LogP5.23
Rot. Bonds3

About 5-methyl-4-[4-(2-methylphenyl)-1,3-thiazol-2-yl]thiophene-2-carbothioic S-acid

5-methyl-4-[4-(2-methylphenyl)-1,3-thiazol-2-yl]thiophene-2-carbothioic S-acid (PubChem CID 141025779) has the molecular formula C16H13NOS3 and a molecular weight of 331.49 g/mol. Its IUPAC name is 5-methyl-4-[4-(2-methylphenyl)-1,3-thiazol-2-yl]thiophene-2-carbothioic S-acid.

Molecular Properties

Compound Name5-methyl-4-[4-(2-methylphenyl)-1,3-thiazol-2-yl]thiophene-2-carbothioic S-acid
PubChem CID141025779
Molecular FormulaC16H13NOS3
Molecular Weight331.49 g/mol
Exact Mass331.02
IUPAC Name5-methyl-4-[4-(2-methylphenyl)-1,3-thiazol-2-yl]thiophene-2-carbothioic S-acid
SMILESCc1ccccc1-c1csc(-c2cc(C(=O)S)sc2C)n1
InChIInChI=1S/C16H13NOS3/c1-9-5-3-4-6-11(9)13-8-20-15(17-13)12-7-14(16(18)19)21-10(12)2/h3-8H,1-2H3,(H,18,19)
InChIKeyWWIDFNWDNJHQNC-UHFFFAOYSA-N
XLogP5.23
TPSA29.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500331.49
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

N-[2-(2-phenyl-1,3-thiazol-4-yl)ethyl]thiophene-2-carboxamide
CID 5310230
N-[2-(2-phenyl-1,3-thiazol-4-yl)ethyl]thiophene-3-carboxamide
CID 123844711
N-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]thiophene-2-carboxamide
CID 732488
N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]-2-thiophenecarboxamide
CID 737898
N-[2-(4-phenyl-1,3-thiazol-2-yl)ethyl]thiophene-2-carboxamide
CID 54773766
N-[2-[4-(2-fluorophenyl)-1,3-thiazol-2-yl]ethyl]thiophene-2-carboxamide
CID 127045643
N-[2-[4-(3-fluorophenyl)-1,3-thiazol-2-yl]ethyl]thiophene-2-carboxamide
CID 127047376
N-[2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]ethyl]thiophene-2-carboxamide
CID 127047377
N-[2-(4-phenyl-1,3-thiazol-2-yl)ethyl]thiophene-3-carboxamide
CID 127047450
N-{[2-(2-thienyl)-1,3-thiazol-4-yl]methyl}benzamide
CID 2738828
2-((2-(Thiophen-2-yl)thiazol-4-yl)methyl)isoindoline-1,3-dione
CID 2811182
N-{2-[2-(thiophen-2-yl)-1,3-thiazol-4-yl]ethyl}benzamide
CID 8056971

Frequently Asked Questions

What is the IUPAC name of 5-methyl-4-[4-(2-methylphenyl)-1,3-thiazol-2-yl]thiophene-2-carbothioic S-acid?
The IUPAC name of 5-methyl-4-[4-(2-methylphenyl)-1,3-thiazol-2-yl]thiophene-2-carbothioic S-acid (CID 141025779) is 5-methyl-4-[4-(2-methylphenyl)-1,3-thiazol-2-yl]thiophene-2-carbothioic S-acid.
What is the SMILES notation for 5-methyl-4-[4-(2-methylphenyl)-1,3-thiazol-2-yl]thiophene-2-carbothioic S-acid?
The canonical SMILES for 5-methyl-4-[4-(2-methylphenyl)-1,3-thiazol-2-yl]thiophene-2-carbothioic S-acid is Cc1ccccc1-c1csc(-c2cc(C(=O)S)sc2C)n1.
What is the InChIKey of 5-methyl-4-[4-(2-methylphenyl)-1,3-thiazol-2-yl]thiophene-2-carbothioic S-acid?
The InChIKey is WWIDFNWDNJHQNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13NOS3/c1-9-5-3-4-6-11(9)13-8-20-15(17-13)12-7-14(16(18)19)21-10(12)2/h3-8H,1-2H3,(H,18,19).
What are the key properties of 5-methyl-4-[4-(2-methylphenyl)-1,3-thiazol-2-yl]thiophene-2-carbothioic S-acid?
5-methyl-4-[4-(2-methylphenyl)-1,3-thiazol-2-yl]thiophene-2-carbothioic S-acid has a molecular weight of 331.49 g/mol, XLogP of 5.23, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-4-[4-(2-methylphenyl)-1,3-thiazol-2-yl]thiophene-2-carbothioic S-acid is sourced from PubChem (CID 141025779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).