2-[[2-(furan-2-carbonylimino)-4,5-dimethyl-1,3-thiazol-3-yl]methyl]benzoic acid

C18H16N2O4S — CID 42795696

IUPAC2-[[2-(furan-2-carbonylimino)-4,5-dimethyl-1,3-thiazol-3-yl]methyl]benzoic acid
SMILESCc1s/c(=N\C(=O)c2ccco2)n(Cc2ccccc2C(=O)O)c1C
InChIInChI=1S/C18H16N2O4S/c1-11-12(2)25-18(19-16(21)15-8-5-9-24-15)20(11)10-13-6-3-4-7-14(13)17(22)23/h3-9H,10H2,1-2H3,(H,22,23)/b19-18-
InChIKeyWKLTUAAZXDAXDC-HNENSFHCSA-N
MW356.40 g/mol
LogP3.25
Rot. Bonds4

About 2-[[2-(furan-2-carbonylimino)-4,5-dimethyl-1,3-thiazol-3-yl]methyl]benzoic acid

2-[[2-(furan-2-carbonylimino)-4,5-dimethyl-1,3-thiazol-3-yl]methyl]benzoic acid (PubChem CID 42795696) has the molecular formula C18H16N2O4S and a molecular weight of 356.40 g/mol. Its IUPAC name is 2-[[2-(furan-2-carbonylimino)-4,5-dimethyl-1,3-thiazol-3-yl]methyl]benzoic acid.

Molecular Properties

Compound Name2-[[2-(furan-2-carbonylimino)-4,5-dimethyl-1,3-thiazol-3-yl]methyl]benzoic acid
PubChem CID42795696
Molecular FormulaC18H16N2O4S
Molecular Weight356.40 g/mol
Exact Mass356.08
IUPAC Name2-[[2-(furan-2-carbonylimino)-4,5-dimethyl-1,3-thiazol-3-yl]methyl]benzoic acid
SMILESCc1s/c(=N\C(=O)c2ccco2)n(Cc2ccccc2C(=O)O)c1C
InChIInChI=1S/C18H16N2O4S/c1-11-12(2)25-18(19-16(21)15-8-5-9-24-15)20(11)10-13-6-3-4-7-14(13)17(22)23/h3-9H,10H2,1-2H3,(H,22,23)/b19-18-
InChIKeyWKLTUAAZXDAXDC-HNENSFHCSA-N
XLogP3.25
TPSA84.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.40
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiaz_ene_A(128)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(furan-2-carbonylimino)-4,5-dimethyl-1,3-thiazol-3-yl]methyl]benzoic acid?
The IUPAC name of 2-[[2-(furan-2-carbonylimino)-4,5-dimethyl-1,3-thiazol-3-yl]methyl]benzoic acid (CID 42795696) is 2-[[2-(furan-2-carbonylimino)-4,5-dimethyl-1,3-thiazol-3-yl]methyl]benzoic acid.
What is the SMILES notation for 2-[[2-(furan-2-carbonylimino)-4,5-dimethyl-1,3-thiazol-3-yl]methyl]benzoic acid?
The canonical SMILES for 2-[[2-(furan-2-carbonylimino)-4,5-dimethyl-1,3-thiazol-3-yl]methyl]benzoic acid is Cc1s/c(=N\C(=O)c2ccco2)n(Cc2ccccc2C(=O)O)c1C.
What is the InChIKey of 2-[[2-(furan-2-carbonylimino)-4,5-dimethyl-1,3-thiazol-3-yl]methyl]benzoic acid?
The InChIKey is WKLTUAAZXDAXDC-HNENSFHCSA-N. The full InChI is InChI=1S/C18H16N2O4S/c1-11-12(2)25-18(19-16(21)15-8-5-9-24-15)20(11)10-13-6-3-4-7-14(13)17(22)23/h3-9H,10H2,1-2H3,(H,22,23)/b19-18-.
What are the key properties of 2-[[2-(furan-2-carbonylimino)-4,5-dimethyl-1,3-thiazol-3-yl]methyl]benzoic acid?
2-[[2-(furan-2-carbonylimino)-4,5-dimethyl-1,3-thiazol-3-yl]methyl]benzoic acid has a molecular weight of 356.40 g/mol, XLogP of 3.25, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(furan-2-carbonylimino)-4,5-dimethyl-1,3-thiazol-3-yl]methyl]benzoic acid is sourced from PubChem (CID 42795696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).