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

C18H13NO3S2 — CID 2191547

IUPAC4-[(Z)-(2-benzylsulfanyl-5-oxo-1,3-thiazol-4-ylidene)methyl]benzoic acid
SMILESO=C1SC(SCc2ccccc2)=N/C1=C\c1ccc(C(=O)O)cc1
InChIInChI=1S/C18H13NO3S2/c20-16(21)14-8-6-12(7-9-14)10-15-17(22)24-18(19-15)23-11-13-4-2-1-3-5-13/h1-10H,11H2,(H,20,21)/b15-10-
InChIKeyRQIMURSJHHHLHO-GDNBJRDFSA-N
MW355.44 g/mol
LogP4.29
Rot. Bonds4

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

4-[(Z)-(2-benzylsulfanyl-5-oxo-1,3-thiazol-4-ylidene)methyl]benzoic acid (PubChem CID 2191547) has the molecular formula C18H13NO3S2 and a molecular weight of 355.44 g/mol. Its IUPAC name is 4-[(Z)-(2-benzylsulfanyl-5-oxo-1,3-thiazol-4-ylidene)methyl]benzoic acid.

Molecular Properties

Compound Name4-[(Z)-(2-benzylsulfanyl-5-oxo-1,3-thiazol-4-ylidene)methyl]benzoic acid
PubChem CID2191547
Molecular FormulaC18H13NO3S2
Molecular Weight355.44 g/mol
Exact Mass355.03
IUPAC Name4-[(Z)-(2-benzylsulfanyl-5-oxo-1,3-thiazol-4-ylidene)methyl]benzoic acid
SMILESO=C1SC(SCc2ccccc2)=N/C1=C\c1ccc(C(=O)O)cc1
InChIInChI=1S/C18H13NO3S2/c20-16(21)14-8-6-12(7-9-14)10-15-17(22)24-18(19-15)23-11-13-4-2-1-3-5-13/h1-10H,11H2,(H,20,21)/b15-10-
InChIKeyRQIMURSJHHHLHO-GDNBJRDFSA-N
XLogP4.29
TPSA66.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.44
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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-[(Z)-(2-ethylsulfanyl-5-oxo-1,3-thiazol-4-ylidene)methyl]benzoic acid
CID 1768567
4-{[2-(allylthio)-5-oxo-1,3-thiazol-4(5H)-ylidene]methyl}benzoic acid
CID 2296538
4-[(Z)-[2-(4-methylphenyl)-4-oxo-1,3-thiazol-5-ylidene]methyl]benzoic acid
CID 118719673
4-[(Z)-(2-methylsulfanyl-5-oxo-1,3-thiazol-4-ylidene)methyl]benzoic acid
CID 1735120
4,4'-Thiobis(methylene)dibenzoic acid
CID 20404725
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
4-[(Z)-(2-methylsulfanyl-5-oxo-1,3-thiazol-4-ylidene)methyl]benzoate
CID 1735119
4-[(Z)-[2-[(2-chlorophenyl)methylsulfanyl]-5-oxo-1,3-thiazol-4-ylidene]methyl]benzoate
CID 1769003
4-[(Z)-(2-ethylsulfanyl-5-oxo-1,3-thiazol-4-ylidene)methyl]benzoate
CID 1768566

Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-(2-benzylsulfanyl-5-oxo-1,3-thiazol-4-ylidene)methyl]benzoic acid?
The IUPAC name of 4-[(Z)-(2-benzylsulfanyl-5-oxo-1,3-thiazol-4-ylidene)methyl]benzoic acid (CID 2191547) is 4-[(Z)-(2-benzylsulfanyl-5-oxo-1,3-thiazol-4-ylidene)methyl]benzoic acid.
What is the SMILES notation for 4-[(Z)-(2-benzylsulfanyl-5-oxo-1,3-thiazol-4-ylidene)methyl]benzoic acid?
The canonical SMILES for 4-[(Z)-(2-benzylsulfanyl-5-oxo-1,3-thiazol-4-ylidene)methyl]benzoic acid is O=C1SC(SCc2ccccc2)=N/C1=C\c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[(Z)-(2-benzylsulfanyl-5-oxo-1,3-thiazol-4-ylidene)methyl]benzoic acid?
The InChIKey is RQIMURSJHHHLHO-GDNBJRDFSA-N. The full InChI is InChI=1S/C18H13NO3S2/c20-16(21)14-8-6-12(7-9-14)10-15-17(22)24-18(19-15)23-11-13-4-2-1-3-5-13/h1-10H,11H2,(H,20,21)/b15-10-.
What are the key properties of 4-[(Z)-(2-benzylsulfanyl-5-oxo-1,3-thiazol-4-ylidene)methyl]benzoic acid?
4-[(Z)-(2-benzylsulfanyl-5-oxo-1,3-thiazol-4-ylidene)methyl]benzoic acid has a molecular weight of 355.44 g/mol, XLogP of 4.29, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-(2-benzylsulfanyl-5-oxo-1,3-thiazol-4-ylidene)methyl]benzoic acid is sourced from PubChem (CID 2191547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).