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

C13H10ClN5O2S — CID 10592931

IUPAC3-chloro-4-(furan-2-yl)-1-[5-(pyrazol-1-ylmethyl)-1,3,4-thiadiazol-2-yl]azetidin-2-one
SMILESO=C1C(Cl)C(c2ccco2)N1c1nnc(Cn2cccn2)s1
InChIInChI=1S/C13H10ClN5O2S/c14-10-11(8-3-1-6-21-8)19(12(10)20)13-17-16-9(22-13)7-18-5-2-4-15-18/h1-6,10-11H,7H2
InChIKeyHWUXCSGEWPGHSD-UHFFFAOYSA-N
MW335.78 g/mol
LogP2.07
Rot. Bonds4

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

3-chloro-4-(furan-2-yl)-1-[5-(pyrazol-1-ylmethyl)-1,3,4-thiadiazol-2-yl]azetidin-2-one (PubChem CID 10592931) has the molecular formula C13H10ClN5O2S and a molecular weight of 335.78 g/mol. Its IUPAC name is 3-chloro-4-(furan-2-yl)-1-[5-(pyrazol-1-ylmethyl)-1,3,4-thiadiazol-2-yl]azetidin-2-one.

Molecular Properties

Compound Name3-chloro-4-(furan-2-yl)-1-[5-(pyrazol-1-ylmethyl)-1,3,4-thiadiazol-2-yl]azetidin-2-one
PubChem CID10592931
Molecular FormulaC13H10ClN5O2S
Molecular Weight335.78 g/mol
Exact Mass335.02
IUPAC Name3-chloro-4-(furan-2-yl)-1-[5-(pyrazol-1-ylmethyl)-1,3,4-thiadiazol-2-yl]azetidin-2-one
SMILESO=C1C(Cl)C(c2ccco2)N1c1nnc(Cn2cccn2)s1
InChIInChI=1S/C13H10ClN5O2S/c14-10-11(8-3-1-6-21-8)19(12(10)20)13-17-16-9(22-13)7-18-5-2-4-15-18/h1-6,10-11H,7H2
InChIKeyHWUXCSGEWPGHSD-UHFFFAOYSA-N
XLogP2.07
TPSA77.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.78
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-(furan-2-yl)-1-[5-(pyrazol-1-ylmethyl)-1,3,4-thiadiazol-2-yl]azetidin-2-one?
The IUPAC name of 3-chloro-4-(furan-2-yl)-1-[5-(pyrazol-1-ylmethyl)-1,3,4-thiadiazol-2-yl]azetidin-2-one (CID 10592931) is 3-chloro-4-(furan-2-yl)-1-[5-(pyrazol-1-ylmethyl)-1,3,4-thiadiazol-2-yl]azetidin-2-one.
What is the SMILES notation for 3-chloro-4-(furan-2-yl)-1-[5-(pyrazol-1-ylmethyl)-1,3,4-thiadiazol-2-yl]azetidin-2-one?
The canonical SMILES for 3-chloro-4-(furan-2-yl)-1-[5-(pyrazol-1-ylmethyl)-1,3,4-thiadiazol-2-yl]azetidin-2-one is O=C1C(Cl)C(c2ccco2)N1c1nnc(Cn2cccn2)s1.
What is the InChIKey of 3-chloro-4-(furan-2-yl)-1-[5-(pyrazol-1-ylmethyl)-1,3,4-thiadiazol-2-yl]azetidin-2-one?
The InChIKey is HWUXCSGEWPGHSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClN5O2S/c14-10-11(8-3-1-6-21-8)19(12(10)20)13-17-16-9(22-13)7-18-5-2-4-15-18/h1-6,10-11H,7H2.
What are the key properties of 3-chloro-4-(furan-2-yl)-1-[5-(pyrazol-1-ylmethyl)-1,3,4-thiadiazol-2-yl]azetidin-2-one?
3-chloro-4-(furan-2-yl)-1-[5-(pyrazol-1-ylmethyl)-1,3,4-thiadiazol-2-yl]azetidin-2-one has a molecular weight of 335.78 g/mol, XLogP of 2.07, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-(furan-2-yl)-1-[5-(pyrazol-1-ylmethyl)-1,3,4-thiadiazol-2-yl]azetidin-2-one is sourced from PubChem (CID 10592931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).