1-[5-(carbazol-9-ylmethyl)-1,3,4-thiadiazol-2-yl]-3-chloro-4-(2-nitrophenyl)azetidin-2-one

C24H16ClN5O3S — CID 11799240

About 1-[5-(carbazol-9-ylmethyl)-1,3,4-thiadiazol-2-yl]-3-chloro-4-(2-nitrophenyl)azetidin-2-one

1-[5-(carbazol-9-ylmethyl)-1,3,4-thiadiazol-2-yl]-3-chloro-4-(2-nitrophenyl)azetidin-2-one (PubChem CID 11799240) has the molecular formula C24H16ClN5O3S and a molecular weight of 489.94 g/mol. Its IUPAC name is 1-[5-(carbazol-9-ylmethyl)-1,3,4-thiadiazol-2-yl]-3-chloro-4-(2-nitrophenyl)azetidin-2-one.

Molecular Properties

• Compound Name: 1-[5-(carbazol-9-ylmethyl)-1,3,4-thiadiazol-2-yl]-3-chloro-4-(2-nitrophenyl)azetidin-2-one
• PubChem CID: 11799240
• Molecular Formula: C24H16ClN5O3S
• Molecular Weight: 489.94 g/mol
• Exact Mass: 489.07
• IUPAC Name: 1-[5-(carbazol-9-ylmethyl)-1,3,4-thiadiazol-2-yl]-3-chloro-4-(2-nitrophenyl)azetidin-2-one
• SMILES: O=C1C(Cl)C(c2ccccc2[N+](=O)[O-])N1c1nnc(Cn2c3ccccc3c3ccccc32)s1
• InChI: InChI=1S/C24H16ClN5O3S/c25-21-22(16-9-3-6-12-19(16)30(32)33)29(23(21)31)24-27-26-20(34-24)13-28-17-10-4-1-7-14(17)15-8-2-5-11-18(15)28/h1-12,21-22H,13H2
• InChIKey: DEYXQMAMOPJCMO-UHFFFAOYSA-N
• XLogP: 5.30
• TPSA: 94.16 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	489.94
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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-(carbazol-9-ylmethyl)-1,3,4-thiadiazol-2-yl]-3-chloro-4-(2-nitrophenyl)azetidin-2-one?

The IUPAC name of 1-[5-(carbazol-9-ylmethyl)-1,3,4-thiadiazol-2-yl]-3-chloro-4-(2-nitrophenyl)azetidin-2-one (CID 11799240) is 1-[5-(carbazol-9-ylmethyl)-1,3,4-thiadiazol-2-yl]-3-chloro-4-(2-nitrophenyl)azetidin-2-one.

What is the SMILES notation for 1-[5-(carbazol-9-ylmethyl)-1,3,4-thiadiazol-2-yl]-3-chloro-4-(2-nitrophenyl)azetidin-2-one?

The canonical SMILES for 1-[5-(carbazol-9-ylmethyl)-1,3,4-thiadiazol-2-yl]-3-chloro-4-(2-nitrophenyl)azetidin-2-one is O=C1C(Cl)C(c2ccccc2[N+](=O)[O-])N1c1nnc(Cn2c3ccccc3c3ccccc32)s1.

What is the InChIKey of 1-[5-(carbazol-9-ylmethyl)-1,3,4-thiadiazol-2-yl]-3-chloro-4-(2-nitrophenyl)azetidin-2-one?

The InChIKey is DEYXQMAMOPJCMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16ClN5O3S/c25-21-22(16-9-3-6-12-19(16)30(32)33)29(23(21)31)24-27-26-20(34-24)13-28-17-10-4-1-7-14(17)15-8-2-5-11-18(15)28/h1-12,21-22H,13H2.

What are the key properties of 1-[5-(carbazol-9-ylmethyl)-1,3,4-thiadiazol-2-yl]-3-chloro-4-(2-nitrophenyl)azetidin-2-one?

1-[5-(carbazol-9-ylmethyl)-1,3,4-thiadiazol-2-yl]-3-chloro-4-(2-nitrophenyl)azetidin-2-one has a molecular weight of 489.94 g/mol, XLogP of 5.30, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-(carbazol-9-ylmethyl)-1,3,4-thiadiazol-2-yl]-3-chloro-4-(2-nitrophenyl)azetidin-2-one is sourced from PubChem (CID 11799240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).