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'}

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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).