4-[(Z)-(5-oxo-2-prop-2-enylsulfanyl-1,3-thiazol-4-ylidene)methyl]benzoic acid

C14H11NO3S2 — CID 2296538

IUPAC4-[(Z)-(5-oxo-2-prop-2-enylsulfanyl-1,3-thiazol-4-ylidene)methyl]benzoic acid
SMILESC=CCSC1=N/C(=C\c2ccc(C(=O)O)cc2)C(=O)S1
InChIInChI=1S/C14H11NO3S2/c1-2-7-19-14-15-11(13(18)20-14)8-9-3-5-10(6-4-9)12(16)17/h2-6,8H,1,7H2,(H,16,17)/b11-8-
InChIKeyIYOUMDYYNDKYGU-FLIBITNWSA-N
MW305.38 g/mol
LogP3.27
Rot. Bonds4

About 4-[(Z)-(5-oxo-2-prop-2-enylsulfanyl-1,3-thiazol-4-ylidene)methyl]benzoic acid

4-[(Z)-(5-oxo-2-prop-2-enylsulfanyl-1,3-thiazol-4-ylidene)methyl]benzoic acid (PubChem CID 2296538) has the molecular formula C14H11NO3S2 and a molecular weight of 305.38 g/mol. Its IUPAC name is 4-[(Z)-(5-oxo-2-prop-2-enylsulfanyl-1,3-thiazol-4-ylidene)methyl]benzoic acid.

Molecular Properties

Compound Name4-[(Z)-(5-oxo-2-prop-2-enylsulfanyl-1,3-thiazol-4-ylidene)methyl]benzoic acid
PubChem CID2296538
Molecular FormulaC14H11NO3S2
Molecular Weight305.38 g/mol
Exact Mass305.02
IUPAC Name4-[(Z)-(5-oxo-2-prop-2-enylsulfanyl-1,3-thiazol-4-ylidene)methyl]benzoic acid
SMILESC=CCSC1=N/C(=C\c2ccc(C(=O)O)cc2)C(=O)S1
InChIInChI=1S/C14H11NO3S2/c1-2-7-19-14-15-11(13(18)20-14)8-9-3-5-10(6-4-9)12(16)17/h2-6,8H,1,7H2,(H,16,17)/b11-8-
InChIKeyIYOUMDYYNDKYGU-FLIBITNWSA-N
XLogP3.27
TPSA66.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.38
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Methyl 4-[(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)methyl]benzoate
CID 591202
methyl 4-{[2-(methylthio)-5-oxo-1,3-thiazol-4(5H)-ylidene]methyl}benzoate
CID 885625
4-{[2-[(2-chlorobenzyl)thio]-5-oxo-1,3-thiazol-4(5H)-ylidene]methyl}benzoic acid
CID 1769004
4-{[2-(benzylthio)-5-oxo-1,3-thiazol-4(5H)-ylidene]methyl}benzoic acid
CID 2191547
2-[(4,5-Dihydro-1,3-thiazol-2-ylsulfanyl)methyl]benzoic acid hydrobromide
CID 16196838
4-(1,3-Dithiolan-2-yl)benzoic acid
CID 2474270
4-[(Z)-(2-ethylsulfanyl-5-oxo-1,3-thiazol-4-ylidene)methyl]benzoic acid
CID 1768567
4-(1,3-dithian-2-yl)benzoic Acid
CID 3446575
4-[(Z)-(2-methylsulfanyl-5-oxo-1,3-thiazol-4-ylidene)methyl]benzoic acid
CID 1735120
1-[(4-Carboxybenzyl)sulfanylthiocarbonylsulfanyl] butane
CID 88949765
2-[[(4,5-Dihydro-2-thiazolyl)thio]methyl]benzoic acid
CID 2484170
4-[4-(difluoromethyl)-5-ethyl-6H-1,3-thiazin-2-yl]benzoic acid
CID 178137730

Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-(5-oxo-2-prop-2-enylsulfanyl-1,3-thiazol-4-ylidene)methyl]benzoic acid?
The IUPAC name of 4-[(Z)-(5-oxo-2-prop-2-enylsulfanyl-1,3-thiazol-4-ylidene)methyl]benzoic acid (CID 2296538) is 4-[(Z)-(5-oxo-2-prop-2-enylsulfanyl-1,3-thiazol-4-ylidene)methyl]benzoic acid.
What is the SMILES notation for 4-[(Z)-(5-oxo-2-prop-2-enylsulfanyl-1,3-thiazol-4-ylidene)methyl]benzoic acid?
The canonical SMILES for 4-[(Z)-(5-oxo-2-prop-2-enylsulfanyl-1,3-thiazol-4-ylidene)methyl]benzoic acid is C=CCSC1=N/C(=C\c2ccc(C(=O)O)cc2)C(=O)S1.
What is the InChIKey of 4-[(Z)-(5-oxo-2-prop-2-enylsulfanyl-1,3-thiazol-4-ylidene)methyl]benzoic acid?
The InChIKey is IYOUMDYYNDKYGU-FLIBITNWSA-N. The full InChI is InChI=1S/C14H11NO3S2/c1-2-7-19-14-15-11(13(18)20-14)8-9-3-5-10(6-4-9)12(16)17/h2-6,8H,1,7H2,(H,16,17)/b11-8-.
What are the key properties of 4-[(Z)-(5-oxo-2-prop-2-enylsulfanyl-1,3-thiazol-4-ylidene)methyl]benzoic acid?
4-[(Z)-(5-oxo-2-prop-2-enylsulfanyl-1,3-thiazol-4-ylidene)methyl]benzoic acid has a molecular weight of 305.38 g/mol, XLogP of 3.27, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-(5-oxo-2-prop-2-enylsulfanyl-1,3-thiazol-4-ylidene)methyl]benzoic acid is sourced from PubChem (CID 2296538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).