N-[5-[2-(4-nitroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-1,3-benzodioxole-5-carboxamide

C18H13N5O6S2 — CID 40832662

About N-[5-[2-(4-nitroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-1,3-benzodioxole-5-carboxamide

N-[5-[2-(4-nitroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-1,3-benzodioxole-5-carboxamide (PubChem CID 40832662) has the molecular formula C18H13N5O6S2 and a molecular weight of 459.47 g/mol. Its IUPAC name is N-[5-[2-(4-nitroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

• Compound Name: N-[5-[2-(4-nitroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-1,3-benzodioxole-5-carboxamide
• PubChem CID: 40832662
• Molecular Formula: C18H13N5O6S2
• Molecular Weight: 459.47 g/mol
• Exact Mass: 459.03
• IUPAC Name: N-[5-[2-(4-nitroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-1,3-benzodioxole-5-carboxamide
• SMILES: O=C(CSc1nnc(NC(=O)c2ccc3c(c2)OCO3)s1)Nc1ccc([N+](=O)[O-])cc1
• InChI: InChI=1S/C18H13N5O6S2/c24-15(19-11-2-4-12(5-3-11)23(26)27)8-30-18-22-21-17(31-18)20-16(25)10-1-6-13-14(7-10)29-9-28-13/h1-7H,8-9H2,(H,19,24)(H,20,21,25)
• InChIKey: FLUOPOOZSNHTEH-UHFFFAOYSA-N
• XLogP: 3.16
• TPSA: 145.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	459.47
LogP ≤ 5	3.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', '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 N-[5-[2-(4-nitroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-1,3-benzodioxole-5-carboxamide?

The IUPAC name of N-[5-[2-(4-nitroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-1,3-benzodioxole-5-carboxamide (CID 40832662) is N-[5-[2-(4-nitroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-1,3-benzodioxole-5-carboxamide.

What is the SMILES notation for N-[5-[2-(4-nitroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-1,3-benzodioxole-5-carboxamide?

The canonical SMILES for N-[5-[2-(4-nitroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-1,3-benzodioxole-5-carboxamide is O=C(CSc1nnc(NC(=O)c2ccc3c(c2)OCO3)s1)Nc1ccc([N+](=O)[O-])cc1.

What is the InChIKey of N-[5-[2-(4-nitroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-1,3-benzodioxole-5-carboxamide?

The InChIKey is FLUOPOOZSNHTEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13N5O6S2/c24-15(19-11-2-4-12(5-3-11)23(26)27)8-30-18-22-21-17(31-18)20-16(25)10-1-6-13-14(7-10)29-9-28-13/h1-7H,8-9H2,(H,19,24)(H,20,21,25).

What are the key properties of N-[5-[2-(4-nitroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-1,3-benzodioxole-5-carboxamide?

N-[5-[2-(4-nitroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 459.47 g/mol, XLogP of 3.16, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[2-(4-nitroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 40832662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).