N-[1-[5-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]-3-methylbenzamide

C24H24N6O2S2 — CID 6914822

About N-[1-[5-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]-3-methylbenzamide

N-[1-[5-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]-3-methylbenzamide (PubChem CID 6914822) has the molecular formula C24H24N6O2S2 and a molecular weight of 492.63 g/mol. Its IUPAC name is N-[1-[5-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]-3-methylbenzamide.

Molecular Properties

• Compound Name: N-[1-[5-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]-3-methylbenzamide
• PubChem CID: 6914822
• Molecular Formula: C24H24N6O2S2
• Molecular Weight: 492.63 g/mol
• Exact Mass: 492.14
• IUPAC Name: N-[1-[5-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]-3-methylbenzamide
• SMILES: C=CCn1c(SCC(=O)Nc2nc3ccccc3s2)nnc1C(C)NC(=O)c1cccc(C)c1
• InChI: InChI=1S/C24H24N6O2S2/c1-4-12-30-21(16(3)25-22(32)17-9-7-8-15(2)13-17)28-29-24(30)33-14-20(31)27-23-26-18-10-5-6-11-19(18)34-23/h4-11,13,16H,1,12,14H2,2-3H3,(H,25,32)(H,26,27,31)
• InChIKey: SAFBKRHZTZKQRO-UHFFFAOYSA-N
• XLogP: 4.60
• TPSA: 101.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	492.63
LogP ≤ 5	4.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[1-[5-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]-3-methylbenzamide?

The IUPAC name of N-[1-[5-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]-3-methylbenzamide (CID 6914822) is N-[1-[5-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]-3-methylbenzamide.

What is the SMILES notation for N-[1-[5-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]-3-methylbenzamide?

The canonical SMILES for N-[1-[5-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]-3-methylbenzamide is C=CCn1c(SCC(=O)Nc2nc3ccccc3s2)nnc1C(C)NC(=O)c1cccc(C)c1.

What is the InChIKey of N-[1-[5-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]-3-methylbenzamide?

The InChIKey is SAFBKRHZTZKQRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N6O2S2/c1-4-12-30-21(16(3)25-22(32)17-9-7-8-15(2)13-17)28-29-24(30)33-14-20(31)27-23-26-18-10-5-6-11-19(18)34-23/h4-11,13,16H,1,12,14H2,2-3H3,(H,25,32)(H,26,27,31).

What are the key properties of N-[1-[5-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]-3-methylbenzamide?

N-[1-[5-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]-3-methylbenzamide has a molecular weight of 492.63 g/mol, XLogP of 4.60, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[5-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]-3-methylbenzamide is sourced from PubChem (CID 6914822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).