5-[(2-cyclohexylimino-4-methyl-1,3-thiazol-3-yl)iminomethyl]-2-hydroxybenzoic acid

C18H21N3O3S — CID 137166391

IUPAC5-[(2-cyclohexylimino-4-methyl-1,3-thiazol-3-yl)iminomethyl]-2-hydroxybenzoic acid
SMILESCc1cs/c(=N\C2CCCCC2)n1N=Cc1ccc(O)c(C(=O)O)c1
InChIInChI=1S/C18H21N3O3S/c1-12-11-25-18(20-14-5-3-2-4-6-14)21(12)19-10-13-7-8-16(22)15(9-13)17(23)24/h7-11,14,22H,2-6H2,1H3,(H,23,24)/b19-10?,20-18-
InChIKeyLHOFGKSDNCUFSD-KGXZBLMRSA-N
MW359.45 g/mol
LogP3.38
Rot. Bonds4

About 5-[(2-cyclohexylimino-4-methyl-1,3-thiazol-3-yl)iminomethyl]-2-hydroxybenzoic acid

5-[(2-cyclohexylimino-4-methyl-1,3-thiazol-3-yl)iminomethyl]-2-hydroxybenzoic acid (PubChem CID 137166391) has the molecular formula C18H21N3O3S and a molecular weight of 359.45 g/mol. Its IUPAC name is 5-[(2-cyclohexylimino-4-methyl-1,3-thiazol-3-yl)iminomethyl]-2-hydroxybenzoic acid.

Molecular Properties

Compound Name5-[(2-cyclohexylimino-4-methyl-1,3-thiazol-3-yl)iminomethyl]-2-hydroxybenzoic acid
PubChem CID137166391
Molecular FormulaC18H21N3O3S
Molecular Weight359.45 g/mol
Exact Mass359.13
IUPAC Name5-[(2-cyclohexylimino-4-methyl-1,3-thiazol-3-yl)iminomethyl]-2-hydroxybenzoic acid
SMILESCc1cs/c(=N\C2CCCCC2)n1N=Cc1ccc(O)c(C(=O)O)c1
InChIInChI=1S/C18H21N3O3S/c1-12-11-25-18(20-14-5-3-2-4-6-14)21(12)19-10-13-7-8-16(22)15(9-13)17(23)24/h7-11,14,22H,2-6H2,1H3,(H,23,24)/b19-10?,20-18-
InChIKeyLHOFGKSDNCUFSD-KGXZBLMRSA-N
XLogP3.38
TPSA87.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.45
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(2-cyclohexylimino-4-methyl-1,3-thiazol-3-yl)iminomethyl]-2-hydroxybenzoic acid?
The IUPAC name of 5-[(2-cyclohexylimino-4-methyl-1,3-thiazol-3-yl)iminomethyl]-2-hydroxybenzoic acid (CID 137166391) is 5-[(2-cyclohexylimino-4-methyl-1,3-thiazol-3-yl)iminomethyl]-2-hydroxybenzoic acid.
What is the SMILES notation for 5-[(2-cyclohexylimino-4-methyl-1,3-thiazol-3-yl)iminomethyl]-2-hydroxybenzoic acid?
The canonical SMILES for 5-[(2-cyclohexylimino-4-methyl-1,3-thiazol-3-yl)iminomethyl]-2-hydroxybenzoic acid is Cc1cs/c(=N\C2CCCCC2)n1N=Cc1ccc(O)c(C(=O)O)c1.
What is the InChIKey of 5-[(2-cyclohexylimino-4-methyl-1,3-thiazol-3-yl)iminomethyl]-2-hydroxybenzoic acid?
The InChIKey is LHOFGKSDNCUFSD-KGXZBLMRSA-N. The full InChI is InChI=1S/C18H21N3O3S/c1-12-11-25-18(20-14-5-3-2-4-6-14)21(12)19-10-13-7-8-16(22)15(9-13)17(23)24/h7-11,14,22H,2-6H2,1H3,(H,23,24)/b19-10?,20-18-.
What are the key properties of 5-[(2-cyclohexylimino-4-methyl-1,3-thiazol-3-yl)iminomethyl]-2-hydroxybenzoic acid?
5-[(2-cyclohexylimino-4-methyl-1,3-thiazol-3-yl)iminomethyl]-2-hydroxybenzoic acid has a molecular weight of 359.45 g/mol, XLogP of 3.38, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-cyclohexylimino-4-methyl-1,3-thiazol-3-yl)iminomethyl]-2-hydroxybenzoic acid is sourced from PubChem (CID 137166391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).