N-(6-methoxy-1,3-benzothiazol-2-yl)-2-[(6-methyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetamide

C18H16N4O3S3 — CID 51043359

About N-(6-methoxy-1,3-benzothiazol-2-yl)-2-[(6-methyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetamide

N-(6-methoxy-1,3-benzothiazol-2-yl)-2-[(6-methyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetamide (PubChem CID 51043359) has the molecular formula C18H16N4O3S3 and a molecular weight of 432.55 g/mol. Its IUPAC name is N-(6-methoxy-1,3-benzothiazol-2-yl)-2-[(6-methyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetamide.

Molecular Properties

• Compound Name: N-(6-methoxy-1,3-benzothiazol-2-yl)-2-[(6-methyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetamide
• PubChem CID: 51043359
• Molecular Formula: C18H16N4O3S3
• Molecular Weight: 432.55 g/mol
• Exact Mass: 432.04
• IUPAC Name: N-(6-methoxy-1,3-benzothiazol-2-yl)-2-[(6-methyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetamide
• SMILES: COc1ccc2nc(NC(=O)CSCc3nc4sc(C)cc4c(=O)[nH]3)sc2c1
• InChI: InChI=1S/C18H16N4O3S3/c1-9-5-11-16(24)20-14(21-17(11)27-9)7-26-8-15(23)22-18-19-12-4-3-10(25-2)6-13(12)28-18/h3-6H,7-8H2,1-2H3,(H,19,22,23)(H,20,21,24)
• InChIKey: BDKJNDLZYXCHKW-UHFFFAOYSA-N
• XLogP: 3.78
• TPSA: 96.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	432.55
LogP ≤ 5	3.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-(6-methoxy-1,3-benzothiazol-2-yl)-2-[(6-methyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetamide?

The IUPAC name of N-(6-methoxy-1,3-benzothiazol-2-yl)-2-[(6-methyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetamide (CID 51043359) is N-(6-methoxy-1,3-benzothiazol-2-yl)-2-[(6-methyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetamide.

What is the SMILES notation for N-(6-methoxy-1,3-benzothiazol-2-yl)-2-[(6-methyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetamide?

The canonical SMILES for N-(6-methoxy-1,3-benzothiazol-2-yl)-2-[(6-methyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetamide is COc1ccc2nc(NC(=O)CSCc3nc4sc(C)cc4c(=O)[nH]3)sc2c1.

What is the InChIKey of N-(6-methoxy-1,3-benzothiazol-2-yl)-2-[(6-methyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetamide?

The InChIKey is BDKJNDLZYXCHKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4O3S3/c1-9-5-11-16(24)20-14(21-17(11)27-9)7-26-8-15(23)22-18-19-12-4-3-10(25-2)6-13(12)28-18/h3-6H,7-8H2,1-2H3,(H,19,22,23)(H,20,21,24).

What are the key properties of N-(6-methoxy-1,3-benzothiazol-2-yl)-2-[(6-methyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetamide?

N-(6-methoxy-1,3-benzothiazol-2-yl)-2-[(6-methyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetamide has a molecular weight of 432.55 g/mol, XLogP of 3.78, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(6-methoxy-1,3-benzothiazol-2-yl)-2-[(6-methyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetamide is sourced from PubChem (CID 51043359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).