5-chloro-N-[2-(dimethylamino)ethyl]-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)thiophene-2-carboxamide

C17H18ClN3O3S3 — CID 18589753

About 5-chloro-N-[2-(dimethylamino)ethyl]-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)thiophene-2-carboxamide

5-chloro-N-[2-(dimethylamino)ethyl]-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)thiophene-2-carboxamide (PubChem CID 18589753) has the molecular formula C17H18ClN3O3S3 and a molecular weight of 444.00 g/mol. Its IUPAC name is 5-chloro-N-[2-(dimethylamino)ethyl]-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)thiophene-2-carboxamide.

Molecular Properties

• Compound Name: 5-chloro-N-[2-(dimethylamino)ethyl]-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)thiophene-2-carboxamide
• PubChem CID: 18589753
• Molecular Formula: C17H18ClN3O3S3
• Molecular Weight: 444.00 g/mol
• Exact Mass: 443.02
• IUPAC Name: 5-chloro-N-[2-(dimethylamino)ethyl]-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)thiophene-2-carboxamide
• SMILES: CN(C)CCN(C(=O)c1ccc(Cl)s1)c1nc2ccc(S(C)(=O)=O)cc2s1
• InChI: InChI=1S/C17H18ClN3O3S3/c1-20(2)8-9-21(16(22)13-6-7-15(18)25-13)17-19-12-5-4-11(27(3,23)24)10-14(12)26-17/h4-7,10H,8-9H2,1-3H3
• InChIKey: DNWFAYPREILVDY-UHFFFAOYSA-N
• XLogP: 3.62
• TPSA: 70.58 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	444.00
LogP ≤ 5	3.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[2-(dimethylamino)ethyl]-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)thiophene-2-carboxamide?

The IUPAC name of 5-chloro-N-[2-(dimethylamino)ethyl]-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)thiophene-2-carboxamide (CID 18589753) is 5-chloro-N-[2-(dimethylamino)ethyl]-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)thiophene-2-carboxamide.

What is the SMILES notation for 5-chloro-N-[2-(dimethylamino)ethyl]-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)thiophene-2-carboxamide?

The canonical SMILES for 5-chloro-N-[2-(dimethylamino)ethyl]-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)thiophene-2-carboxamide is CN(C)CCN(C(=O)c1ccc(Cl)s1)c1nc2ccc(S(C)(=O)=O)cc2s1.

What is the InChIKey of 5-chloro-N-[2-(dimethylamino)ethyl]-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)thiophene-2-carboxamide?

The InChIKey is DNWFAYPREILVDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClN3O3S3/c1-20(2)8-9-21(16(22)13-6-7-15(18)25-13)17-19-12-5-4-11(27(3,23)24)10-14(12)26-17/h4-7,10H,8-9H2,1-3H3.

What are the key properties of 5-chloro-N-[2-(dimethylamino)ethyl]-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)thiophene-2-carboxamide?

5-chloro-N-[2-(dimethylamino)ethyl]-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)thiophene-2-carboxamide has a molecular weight of 444.00 g/mol, XLogP of 3.62, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-N-[2-(dimethylamino)ethyl]-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)thiophene-2-carboxamide is sourced from PubChem (CID 18589753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).