1-[5-(benzotriazol-1-ylmethyl)-1,3,4-thiadiazol-2-yl]-3-chloro-4-(2-hydroxyphenyl)azetidin-2-one

C18H13ClN6O2S — CID 100991672

IUPAC1-[5-(benzotriazol-1-ylmethyl)-1,3,4-thiadiazol-2-yl]-3-chloro-4-(2-hydroxyphenyl)azetidin-2-one
SMILESO=C1C(Cl)C(c2ccccc2O)N1c1nnc(Cn2nnc3ccccc32)s1
InChIInChI=1S/C18H13ClN6O2S/c19-15-16(10-5-1-4-8-13(10)26)25(17(15)27)18-22-21-14(28-18)9-24-12-7-3-2-6-11(12)20-23-24/h1-8,15-16,26H,9H2
InChIKeySQVFEVAHESNLSD-UHFFFAOYSA-N
MW412.86 g/mol
LogP2.73
Rot. Bonds4

About 1-[5-(benzotriazol-1-ylmethyl)-1,3,4-thiadiazol-2-yl]-3-chloro-4-(2-hydroxyphenyl)azetidin-2-one

1-[5-(benzotriazol-1-ylmethyl)-1,3,4-thiadiazol-2-yl]-3-chloro-4-(2-hydroxyphenyl)azetidin-2-one (PubChem CID 100991672) has the molecular formula C18H13ClN6O2S and a molecular weight of 412.86 g/mol. Its IUPAC name is 1-[5-(benzotriazol-1-ylmethyl)-1,3,4-thiadiazol-2-yl]-3-chloro-4-(2-hydroxyphenyl)azetidin-2-one.

Molecular Properties

Compound Name1-[5-(benzotriazol-1-ylmethyl)-1,3,4-thiadiazol-2-yl]-3-chloro-4-(2-hydroxyphenyl)azetidin-2-one
PubChem CID100991672
Molecular FormulaC18H13ClN6O2S
Molecular Weight412.86 g/mol
Exact Mass412.05
IUPAC Name1-[5-(benzotriazol-1-ylmethyl)-1,3,4-thiadiazol-2-yl]-3-chloro-4-(2-hydroxyphenyl)azetidin-2-one
SMILESO=C1C(Cl)C(c2ccccc2O)N1c1nnc(Cn2nnc3ccccc32)s1
InChIInChI=1S/C18H13ClN6O2S/c19-15-16(10-5-1-4-8-13(10)26)25(17(15)27)18-22-21-14(28-18)9-24-12-7-3-2-6-11(12)20-23-24/h1-8,15-16,26H,9H2
InChIKeySQVFEVAHESNLSD-UHFFFAOYSA-N
XLogP2.73
TPSA97.03 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.86
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 1-[5-(benzotriazol-1-ylmethyl)-1,3,4-thiadiazol-2-yl]-3-chloro-4-(2-hydroxyphenyl)azetidin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-chloro-4-(2-hydroxyphenyl)-1-[5-[(2-methylbenzimidazol-1-yl)methyl]-1,3,4-thiadiazol-2-yl]azetidin-2-one
CID 42631306
3-chloro-4-(2-hydroxyphenyl)-1-[5-[(2,4,6-trichlorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]azetidin-2-one
CID 11454662
N-[5-(benzotriazol-1-ylmethyl)-1,3,4-thiadiazol-2-yl]-N-ethyl-3-methylbutanamide
CID 857951
N-[5-(benzotriazol-1-ylmethyl)-1,3,4-thiadiazol-2-yl]-N-(2,4-dioxopentan-3-yl)benzamide
CID 10873749
N-[5-(benzotriazol-1-ylmethyl)-1,3,4-thiadiazol-2-yl]-N-ethylpentanamide
CID 3206734
1-[(4-chlorophenyl)methyl]benzotriazole
CID 894883
1-[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-1,3,4-thiadiazol-2-yl]-3-chloro-4-(2,4-dinitrophenyl)azetidin-2-one
CID 11203435
3-chloro-4-(2-methoxyphenyl)-1-[5-[(5H-[1,3,4]thiadiazino[6,5-b]indol-3-ylideneamino)methyl]-1,3,4-thiadiazol-2-yl]azetidin-2-one
CID 135929368
4-(benzotriazol-1-ylmethyl)-2-methoxyphenol
CID 6498136
N-[5-(benzotriazol-1-ylmethyl)-1,3,4-thiadiazol-2-yl]-N-ethyl-2-methoxybenzamide
CID 1440694
3-(benzotriazol-1-yl)propane-1,1-diol
CID 66686231
(2R)-N-[5-(benzotriazol-1-ylmethyl)-1,3,4-thiadiazol-2-yl]-N-(2-methylpropyl)oxolane-2-carboxamide
CID 7383409

Frequently Asked Questions

What is the IUPAC name of 1-[5-(benzotriazol-1-ylmethyl)-1,3,4-thiadiazol-2-yl]-3-chloro-4-(2-hydroxyphenyl)azetidin-2-one?
The IUPAC name of 1-[5-(benzotriazol-1-ylmethyl)-1,3,4-thiadiazol-2-yl]-3-chloro-4-(2-hydroxyphenyl)azetidin-2-one (CID 100991672) is 1-[5-(benzotriazol-1-ylmethyl)-1,3,4-thiadiazol-2-yl]-3-chloro-4-(2-hydroxyphenyl)azetidin-2-one.
What is the SMILES notation for 1-[5-(benzotriazol-1-ylmethyl)-1,3,4-thiadiazol-2-yl]-3-chloro-4-(2-hydroxyphenyl)azetidin-2-one?
The canonical SMILES for 1-[5-(benzotriazol-1-ylmethyl)-1,3,4-thiadiazol-2-yl]-3-chloro-4-(2-hydroxyphenyl)azetidin-2-one is O=C1C(Cl)C(c2ccccc2O)N1c1nnc(Cn2nnc3ccccc32)s1.
What is the InChIKey of 1-[5-(benzotriazol-1-ylmethyl)-1,3,4-thiadiazol-2-yl]-3-chloro-4-(2-hydroxyphenyl)azetidin-2-one?
The InChIKey is SQVFEVAHESNLSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClN6O2S/c19-15-16(10-5-1-4-8-13(10)26)25(17(15)27)18-22-21-14(28-18)9-24-12-7-3-2-6-11(12)20-23-24/h1-8,15-16,26H,9H2.
What are the key properties of 1-[5-(benzotriazol-1-ylmethyl)-1,3,4-thiadiazol-2-yl]-3-chloro-4-(2-hydroxyphenyl)azetidin-2-one?
1-[5-(benzotriazol-1-ylmethyl)-1,3,4-thiadiazol-2-yl]-3-chloro-4-(2-hydroxyphenyl)azetidin-2-one has a molecular weight of 412.86 g/mol, XLogP of 2.73, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(benzotriazol-1-ylmethyl)-1,3,4-thiadiazol-2-yl]-3-chloro-4-(2-hydroxyphenyl)azetidin-2-one is sourced from PubChem (CID 100991672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).