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

C18H13NO3S — CID 118719673

IUPAC4-[(Z)-[2-(4-methylphenyl)-4-oxo-1,3-thiazol-5-ylidene]methyl]benzoic acid
SMILESCc1ccc(C2=NC(=O)/C(=C/c3ccc(C(=O)O)cc3)S2)cc1
InChIInChI=1S/C18H13NO3S/c1-11-2-6-13(7-3-11)17-19-16(20)15(23-17)10-12-4-8-14(9-5-12)18(21)22/h2-10H,1H3,(H,21,22)/b15-10-
InChIKeyCGIUOSPARHYYCM-GDNBJRDFSA-N
MW323.37 g/mol
LogP3.75
Rot. Bonds3

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

4-[(Z)-[2-(4-methylphenyl)-4-oxo-1,3-thiazol-5-ylidene]methyl]benzoic acid (PubChem CID 118719673) has the molecular formula C18H13NO3S and a molecular weight of 323.37 g/mol. Its IUPAC name is 4-[(Z)-[2-(4-methylphenyl)-4-oxo-1,3-thiazol-5-ylidene]methyl]benzoic acid.

Molecular Properties

Compound Name4-[(Z)-[2-(4-methylphenyl)-4-oxo-1,3-thiazol-5-ylidene]methyl]benzoic acid
PubChem CID118719673
Molecular FormulaC18H13NO3S
Molecular Weight323.37 g/mol
Exact Mass323.06
IUPAC Name4-[(Z)-[2-(4-methylphenyl)-4-oxo-1,3-thiazol-5-ylidene]methyl]benzoic acid
SMILESCc1ccc(C2=NC(=O)/C(=C/c3ccc(C(=O)O)cc3)S2)cc1
InChIInChI=1S/C18H13NO3S/c1-11-2-6-13(7-3-11)17-19-16(20)15(23-17)10-12-4-8-14(9-5-12)18(21)22/h2-10H,1H3,(H,21,22)/b15-10-
InChIKeyCGIUOSPARHYYCM-GDNBJRDFSA-N
XLogP3.75
TPSA66.73 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.37
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_B(90)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-{[2-(benzylthio)-5-oxo-1,3-thiazol-4(5H)-ylidene]methyl}benzoic acid
CID 2191547
(Z)-methyl 4-((4-oxo-2-(p-tolyl)thiazol-5(4H)-ylidene)methyl)benzoate
CID 2253173
4-[(Z)-(2-amino-4-oxo-1,3-thiazol-5(4H)-ylidene)methyl]benzoic acid
CID 2052606
4-[4,4,5-Trifluoro-5-(4-methylphenyl)-1,3-thiazol-2-yl]benzoic acid
CID 89674617
4-[4-(difluoromethyl)-5-ethyl-6H-1,3-thiazin-2-yl]benzoic acid
CID 178137730
Ethyl 2-(benzoylamino)-5-[4-(methoxycarbonyl)benzylidene]-4-oxo-4,5-dihydro-3-thiophenecarboxylate
CID 135402585
Benzoicacid,4-[(2-amino-4-oxo-5(4H)-thiazolylidene)methyl]-
CID 2052603
4-[(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]benzoic Acid
CID 5005867
4-(5-heptyl-5,6-dihydro-4H-1,3-thiazin-2-yl)benzoic acid
CID 20155969
3-[2-(4-Propan-2-ylphenyl)-4,5-dihydro-1,3-thiazol-5-yl]benzoic acid
CID 70962198
4-[3-[5-[2-(1-Hydroxycyclohexyl)ethyl]-4-oxo-1,3-thiazol-2-yl]propyl]benzoic acid
CID 139691778
Ethane;2-ethylsulfanylbenzoic acid;5-(4-methylphenyl)-1,2,4-oxadiazol-3-one
CID 142473113

Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-[2-(4-methylphenyl)-4-oxo-1,3-thiazol-5-ylidene]methyl]benzoic acid?
The IUPAC name of 4-[(Z)-[2-(4-methylphenyl)-4-oxo-1,3-thiazol-5-ylidene]methyl]benzoic acid (CID 118719673) is 4-[(Z)-[2-(4-methylphenyl)-4-oxo-1,3-thiazol-5-ylidene]methyl]benzoic acid.
What is the SMILES notation for 4-[(Z)-[2-(4-methylphenyl)-4-oxo-1,3-thiazol-5-ylidene]methyl]benzoic acid?
The canonical SMILES for 4-[(Z)-[2-(4-methylphenyl)-4-oxo-1,3-thiazol-5-ylidene]methyl]benzoic acid is Cc1ccc(C2=NC(=O)/C(=C/c3ccc(C(=O)O)cc3)S2)cc1.
What is the InChIKey of 4-[(Z)-[2-(4-methylphenyl)-4-oxo-1,3-thiazol-5-ylidene]methyl]benzoic acid?
The InChIKey is CGIUOSPARHYYCM-GDNBJRDFSA-N. The full InChI is InChI=1S/C18H13NO3S/c1-11-2-6-13(7-3-11)17-19-16(20)15(23-17)10-12-4-8-14(9-5-12)18(21)22/h2-10H,1H3,(H,21,22)/b15-10-.
What are the key properties of 4-[(Z)-[2-(4-methylphenyl)-4-oxo-1,3-thiazol-5-ylidene]methyl]benzoic acid?
4-[(Z)-[2-(4-methylphenyl)-4-oxo-1,3-thiazol-5-ylidene]methyl]benzoic acid has a molecular weight of 323.37 g/mol, XLogP of 3.75, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-[2-(4-methylphenyl)-4-oxo-1,3-thiazol-5-ylidene]methyl]benzoic acid is sourced from PubChem (CID 118719673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).