1-[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-1,3,4-thiadiazol-2-yl]-3-chloro-4-(2-nitrophenyl)azetidin-2-one

C19H12ClN5O3S3 — CID 15535950

About 1-[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-1,3,4-thiadiazol-2-yl]-3-chloro-4-(2-nitrophenyl)azetidin-2-one

1-[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-1,3,4-thiadiazol-2-yl]-3-chloro-4-(2-nitrophenyl)azetidin-2-one (PubChem CID 15535950) has the molecular formula C19H12ClN5O3S3 and a molecular weight of 489.99 g/mol. Its IUPAC name is 1-[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-1,3,4-thiadiazol-2-yl]-3-chloro-4-(2-nitrophenyl)azetidin-2-one.

Molecular Properties

• Compound Name: 1-[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-1,3,4-thiadiazol-2-yl]-3-chloro-4-(2-nitrophenyl)azetidin-2-one
• PubChem CID: 15535950
• Molecular Formula: C19H12ClN5O3S3
• Molecular Weight: 489.99 g/mol
• Exact Mass: 488.98
• IUPAC Name: 1-[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-1,3,4-thiadiazol-2-yl]-3-chloro-4-(2-nitrophenyl)azetidin-2-one
• SMILES: O=C1C(Cl)C(c2ccccc2[N+](=O)[O-])N1c1nnc(CSc2nc3ccccc3s2)s1
• InChI: InChI=1S/C19H12ClN5O3S3/c20-15-16(10-5-1-3-7-12(10)25(27)28)24(17(15)26)18-23-22-14(31-18)9-29-19-21-11-6-2-4-8-13(11)30-19/h1-8,15-16H,9H2
• InChIKey: QWXAJSUFYKKWFZ-UHFFFAOYSA-N
• XLogP: 5.04
• TPSA: 102.12 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	489.99
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-1,3,4-thiadiazol-2-yl]-3-chloro-4-(2-nitrophenyl)azetidin-2-one?

The IUPAC name of 1-[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-1,3,4-thiadiazol-2-yl]-3-chloro-4-(2-nitrophenyl)azetidin-2-one (CID 15535950) is 1-[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-1,3,4-thiadiazol-2-yl]-3-chloro-4-(2-nitrophenyl)azetidin-2-one.

What is the SMILES notation for 1-[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-1,3,4-thiadiazol-2-yl]-3-chloro-4-(2-nitrophenyl)azetidin-2-one?

The canonical SMILES for 1-[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-1,3,4-thiadiazol-2-yl]-3-chloro-4-(2-nitrophenyl)azetidin-2-one is O=C1C(Cl)C(c2ccccc2[N+](=O)[O-])N1c1nnc(CSc2nc3ccccc3s2)s1.

What is the InChIKey of 1-[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-1,3,4-thiadiazol-2-yl]-3-chloro-4-(2-nitrophenyl)azetidin-2-one?

The InChIKey is QWXAJSUFYKKWFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12ClN5O3S3/c20-15-16(10-5-1-3-7-12(10)25(27)28)24(17(15)26)18-23-22-14(31-18)9-29-19-21-11-6-2-4-8-13(11)30-19/h1-8,15-16H,9H2.

What are the key properties of 1-[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-1,3,4-thiadiazol-2-yl]-3-chloro-4-(2-nitrophenyl)azetidin-2-one?

1-[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-1,3,4-thiadiazol-2-yl]-3-chloro-4-(2-nitrophenyl)azetidin-2-one has a molecular weight of 489.99 g/mol, XLogP of 5.04, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-1,3,4-thiadiazol-2-yl]-3-chloro-4-(2-nitrophenyl)azetidin-2-one is sourced from PubChem (CID 15535950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).