3-[4-methoxy-3-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]phenyl]prop-2-enoic acid

C15H15NO3S2 — CID 76908760

IUPAC3-[4-methoxy-3-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]phenyl]prop-2-enoic acid
SMILESCOc1ccc(C=CC(=O)O)cc1CSc1nc(C)cs1
InChIInChI=1S/C15H15NO3S2/c1-10-8-20-15(16-10)21-9-12-7-11(4-6-14(17)18)3-5-13(12)19-2/h3-8H,9H2,1-2H3,(H,17,18)
InChIKeyBISMJSDGJIMJHT-UHFFFAOYSA-N
MW321.42 g/mol
LogP3.85
Rot. Bonds6

About 3-[4-methoxy-3-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]phenyl]prop-2-enoic acid

3-[4-methoxy-3-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]phenyl]prop-2-enoic acid (PubChem CID 76908760) has the molecular formula C15H15NO3S2 and a molecular weight of 321.42 g/mol. Its IUPAC name is 3-[4-methoxy-3-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[4-methoxy-3-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]phenyl]prop-2-enoic acid
PubChem CID76908760
Molecular FormulaC15H15NO3S2
Molecular Weight321.42 g/mol
Exact Mass321.05
IUPAC Name3-[4-methoxy-3-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]phenyl]prop-2-enoic acid
SMILESCOc1ccc(C=CC(=O)O)cc1CSc1nc(C)cs1
InChIInChI=1S/C15H15NO3S2/c1-10-8-20-15(16-10)21-9-12-7-11(4-6-14(17)18)3-5-13(12)19-2/h3-8H,9H2,1-2H3,(H,17,18)
InChIKeyBISMJSDGJIMJHT-UHFFFAOYSA-N
XLogP3.85
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 3-[4-methoxy-3-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]phenyl]prop-2-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[4-methoxy-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]phenyl]prop-2-enoic acid
CID 76908897
(E)-3-[4-methoxy-3-[(2-methylfuran-3-yl)sulfanylmethyl]phenyl]prop-2-enoic acid
CID 107781559
3-[4-methoxy-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]prop-2-enoic acid
CID 76908916
3-[4-methoxy-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]phenyl]prop-2-enoic acid
CID 76908859
(E)-3-[4-methoxy-3-[[4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]phenyl]sulfamoyl]phenyl]prop-2-enoic acid
CID 55814659
(E)-3-[4-methoxy-3-(2-methoxyethylsulfanylmethyl)phenyl]prop-2-enoic acid
CID 109375672
5-[(E)-2-carboxyethenyl]-2-methoxyphenolate
CID 54706233
3-[5-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]thiophen-2-yl]prop-2-enoic acid
CID 76918453
1-[4-ethoxy-3-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]phenyl]ethanone
CID 60626918
2-[2-[(5-bromo-2-methoxyphenyl)methylsulfanyl]-1,3-thiazol-4-yl]acetic acid
CID 60708887
3-[[5-[(5-formyl-2-methoxyphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-4-methoxybenzaldehyde
CID 55754060
3-[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]prop-2-enoic acid
CID 4195981

Frequently Asked Questions

What is the IUPAC name of 3-[4-methoxy-3-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]phenyl]prop-2-enoic acid?
The IUPAC name of 3-[4-methoxy-3-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]phenyl]prop-2-enoic acid (CID 76908760) is 3-[4-methoxy-3-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[4-methoxy-3-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[4-methoxy-3-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]phenyl]prop-2-enoic acid is COc1ccc(C=CC(=O)O)cc1CSc1nc(C)cs1.
What is the InChIKey of 3-[4-methoxy-3-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]phenyl]prop-2-enoic acid?
The InChIKey is BISMJSDGJIMJHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO3S2/c1-10-8-20-15(16-10)21-9-12-7-11(4-6-14(17)18)3-5-13(12)19-2/h3-8H,9H2,1-2H3,(H,17,18).
What are the key properties of 3-[4-methoxy-3-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]phenyl]prop-2-enoic acid?
3-[4-methoxy-3-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]phenyl]prop-2-enoic acid has a molecular weight of 321.42 g/mol, XLogP of 3.85, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-methoxy-3-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 76908760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).