N-(5-chloro-1,3-benzothiazol-2-yl)-5-[2-(methylamino)pyrimidin-4-yl]thiophene-2-carboxamide

C17H12ClN5OS2 — CID 59857239

About N-(5-chloro-1,3-benzothiazol-2-yl)-5-[2-(methylamino)pyrimidin-4-yl]thiophene-2-carboxamide

N-(5-chloro-1,3-benzothiazol-2-yl)-5-[2-(methylamino)pyrimidin-4-yl]thiophene-2-carboxamide (PubChem CID 59857239) has the molecular formula C17H12ClN5OS2 and a molecular weight of 401.90 g/mol. Its IUPAC name is N-(5-chloro-1,3-benzothiazol-2-yl)-5-[2-(methylamino)pyrimidin-4-yl]thiophene-2-carboxamide.

Molecular Properties

• Compound Name: N-(5-chloro-1,3-benzothiazol-2-yl)-5-[2-(methylamino)pyrimidin-4-yl]thiophene-2-carboxamide
• PubChem CID: 59857239
• Molecular Formula: C17H12ClN5OS2
• Molecular Weight: 401.90 g/mol
• Exact Mass: 401.02
• IUPAC Name: N-(5-chloro-1,3-benzothiazol-2-yl)-5-[2-(methylamino)pyrimidin-4-yl]thiophene-2-carboxamide
• SMILES: CNc1nccc(-c2ccc(C(=O)Nc3nc4cc(Cl)ccc4s3)s2)n1
• InChI: InChI=1S/C17H12ClN5OS2/c1-19-16-20-7-6-10(21-16)12-4-5-14(25-12)15(24)23-17-22-11-8-9(18)2-3-13(11)26-17/h2-8H,1H3,(H,19,20,21)(H,22,23,24)
• InChIKey: UNQPSFNJYHZYEX-UHFFFAOYSA-N
• XLogP: 4.76
• TPSA: 79.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	401.90
LogP ≤ 5	4.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-1,3-benzothiazol-2-yl)-5-[2-(methylamino)pyrimidin-4-yl]thiophene-2-carboxamide?

The IUPAC name of N-(5-chloro-1,3-benzothiazol-2-yl)-5-[2-(methylamino)pyrimidin-4-yl]thiophene-2-carboxamide (CID 59857239) is N-(5-chloro-1,3-benzothiazol-2-yl)-5-[2-(methylamino)pyrimidin-4-yl]thiophene-2-carboxamide.

What is the SMILES notation for N-(5-chloro-1,3-benzothiazol-2-yl)-5-[2-(methylamino)pyrimidin-4-yl]thiophene-2-carboxamide?

The canonical SMILES for N-(5-chloro-1,3-benzothiazol-2-yl)-5-[2-(methylamino)pyrimidin-4-yl]thiophene-2-carboxamide is CNc1nccc(-c2ccc(C(=O)Nc3nc4cc(Cl)ccc4s3)s2)n1.

What is the InChIKey of N-(5-chloro-1,3-benzothiazol-2-yl)-5-[2-(methylamino)pyrimidin-4-yl]thiophene-2-carboxamide?

The InChIKey is UNQPSFNJYHZYEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClN5OS2/c1-19-16-20-7-6-10(21-16)12-4-5-14(25-12)15(24)23-17-22-11-8-9(18)2-3-13(11)26-17/h2-8H,1H3,(H,19,20,21)(H,22,23,24).

What are the key properties of N-(5-chloro-1,3-benzothiazol-2-yl)-5-[2-(methylamino)pyrimidin-4-yl]thiophene-2-carboxamide?

N-(5-chloro-1,3-benzothiazol-2-yl)-5-[2-(methylamino)pyrimidin-4-yl]thiophene-2-carboxamide has a molecular weight of 401.90 g/mol, XLogP of 4.76, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(5-chloro-1,3-benzothiazol-2-yl)-5-[2-(methylamino)pyrimidin-4-yl]thiophene-2-carboxamide is sourced from PubChem (CID 59857239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).