2,2-dichloro-N-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-1,3-benzothiazol-6-yl]cyclopropane-1-carboxamide

C17H15Cl2N3O2S2 — CID 3720935

About 2,2-dichloro-N-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-1,3-benzothiazol-6-yl]cyclopropane-1-carboxamide

2,2-dichloro-N-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-1,3-benzothiazol-6-yl]cyclopropane-1-carboxamide (PubChem CID 3720935) has the molecular formula C17H15Cl2N3O2S2 and a molecular weight of 428.37 g/mol. Its IUPAC name is 2,2-dichloro-N-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-1,3-benzothiazol-6-yl]cyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: 2,2-dichloro-N-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-1,3-benzothiazol-6-yl]cyclopropane-1-carboxamide
• PubChem CID: 3720935
• Molecular Formula: C17H15Cl2N3O2S2
• Molecular Weight: 428.37 g/mol
• Exact Mass: 427.00
• IUPAC Name: 2,2-dichloro-N-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-1,3-benzothiazol-6-yl]cyclopropane-1-carboxamide
• SMILES: Cc1noc(C)c1CSc1nc2ccc(NC(=O)C3CC3(Cl)Cl)cc2s1
• InChI: InChI=1S/C17H15Cl2N3O2S2/c1-8-11(9(2)24-22-8)7-25-16-21-13-4-3-10(5-14(13)26-16)20-15(23)12-6-17(12,18)19/h3-5,12H,6-7H2,1-2H3,(H,20,23)
• InChIKey: TZRMVIBDEINQCR-UHFFFAOYSA-N
• XLogP: 5.33
• TPSA: 68.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	428.37
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2,2-dichloro-N-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-1,3-benzothiazol-6-yl]cyclopropane-1-carboxamide?

The IUPAC name of 2,2-dichloro-N-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-1,3-benzothiazol-6-yl]cyclopropane-1-carboxamide (CID 3720935) is 2,2-dichloro-N-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-1,3-benzothiazol-6-yl]cyclopropane-1-carboxamide.

What is the SMILES notation for 2,2-dichloro-N-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-1,3-benzothiazol-6-yl]cyclopropane-1-carboxamide?

The canonical SMILES for 2,2-dichloro-N-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-1,3-benzothiazol-6-yl]cyclopropane-1-carboxamide is Cc1noc(C)c1CSc1nc2ccc(NC(=O)C3CC3(Cl)Cl)cc2s1.

What is the InChIKey of 2,2-dichloro-N-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-1,3-benzothiazol-6-yl]cyclopropane-1-carboxamide?

The InChIKey is TZRMVIBDEINQCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15Cl2N3O2S2/c1-8-11(9(2)24-22-8)7-25-16-21-13-4-3-10(5-14(13)26-16)20-15(23)12-6-17(12,18)19/h3-5,12H,6-7H2,1-2H3,(H,20,23).

What are the key properties of 2,2-dichloro-N-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-1,3-benzothiazol-6-yl]cyclopropane-1-carboxamide?

2,2-dichloro-N-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-1,3-benzothiazol-6-yl]cyclopropane-1-carboxamide has a molecular weight of 428.37 g/mol, XLogP of 5.33, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2-dichloro-N-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-1,3-benzothiazol-6-yl]cyclopropane-1-carboxamide is sourced from PubChem (CID 3720935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).