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

C19H11ClN6O5S3 — CID 11203435

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

1-[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-1,3,4-thiadiazol-2-yl]-3-chloro-4-(2,4-dinitrophenyl)azetidin-2-one (PubChem CID 11203435) has the molecular formula C19H11ClN6O5S3 and a molecular weight of 534.99 g/mol. Its IUPAC name is 1-[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-1,3,4-thiadiazol-2-yl]-3-chloro-4-(2,4-dinitrophenyl)azetidin-2-one.

Molecular Properties

• Compound Name: 1-[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-1,3,4-thiadiazol-2-yl]-3-chloro-4-(2,4-dinitrophenyl)azetidin-2-one
• PubChem CID: 11203435
• Molecular Formula: C19H11ClN6O5S3
• Molecular Weight: 534.99 g/mol
• Exact Mass: 533.96
• IUPAC Name: 1-[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-1,3,4-thiadiazol-2-yl]-3-chloro-4-(2,4-dinitrophenyl)azetidin-2-one
• SMILES: O=C1C(Cl)C(c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])N1c1nnc(CSc2nc3ccccc3s2)s1
• InChI: InChI=1S/C19H11ClN6O5S3/c20-15-16(10-6-5-9(25(28)29)7-12(10)26(30)31)24(17(15)27)18-23-22-14(34-18)8-32-19-21-11-3-1-2-4-13(11)33-19/h1-7,15-16H,8H2
• InChIKey: FVIIXBSPDKBAGV-UHFFFAOYSA-N
• XLogP: 4.95
• TPSA: 145.26 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.99
LogP ≤ 5	4.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

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-(2,4-dinitrophenyl)azetidin-2-one?

The IUPAC name of 1-[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-1,3,4-thiadiazol-2-yl]-3-chloro-4-(2,4-dinitrophenyl)azetidin-2-one (CID 11203435) is 1-[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-1,3,4-thiadiazol-2-yl]-3-chloro-4-(2,4-dinitrophenyl)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-(2,4-dinitrophenyl)azetidin-2-one?

The canonical SMILES for 1-[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-1,3,4-thiadiazol-2-yl]-3-chloro-4-(2,4-dinitrophenyl)azetidin-2-one is O=C1C(Cl)C(c2ccc([N+](=O)[O-])cc2[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-(2,4-dinitrophenyl)azetidin-2-one?

The InChIKey is FVIIXBSPDKBAGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H11ClN6O5S3/c20-15-16(10-6-5-9(25(28)29)7-12(10)26(30)31)24(17(15)27)18-23-22-14(34-18)8-32-19-21-11-3-1-2-4-13(11)33-19/h1-7,15-16H,8H2.

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

1-[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-1,3,4-thiadiazol-2-yl]-3-chloro-4-(2,4-dinitrophenyl)azetidin-2-one has a molecular weight of 534.99 g/mol, XLogP of 4.95, 7 rotatable bonds, 0 hydrogen bond donors, and 11 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-(2,4-dinitrophenyl)azetidin-2-one is sourced from PubChem (CID 11203435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).