N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-2-[[4-(ethylsulfanylmethyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide

C18H20N4O2S3 — CID 136686732

About N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-2-[[4-(ethylsulfanylmethyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide

N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-2-[[4-(ethylsulfanylmethyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide (PubChem CID 136686732) has the molecular formula C18H20N4O2S3 and a molecular weight of 420.59 g/mol. Its IUPAC name is N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-2-[[4-(ethylsulfanylmethyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-2-[[4-(ethylsulfanylmethyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide
• PubChem CID: 136686732
• Molecular Formula: C18H20N4O2S3
• Molecular Weight: 420.59 g/mol
• Exact Mass: 420.07
• IUPAC Name: N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-2-[[4-(ethylsulfanylmethyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide
• SMILES: CCSCc1cc(=O)[nH]c(SCC(=O)Nc2nc3c(C)cc(C)cc3s2)n1
• InChI: InChI=1S/C18H20N4O2S3/c1-4-25-8-12-7-14(23)20-17(19-12)26-9-15(24)21-18-22-16-11(3)5-10(2)6-13(16)27-18/h5-7H,4,8-9H2,1-3H3,(H,19,20,23)(H,21,22,24)
• InChIKey: KVIFUGRRYNTLJR-UHFFFAOYSA-N
• XLogP: 3.98
• TPSA: 87.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	420.59
LogP ≤ 5	3.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-2-[[4-(ethylsulfanylmethyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide?

The IUPAC name of N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-2-[[4-(ethylsulfanylmethyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide (CID 136686732) is N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-2-[[4-(ethylsulfanylmethyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide.

What is the SMILES notation for N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-2-[[4-(ethylsulfanylmethyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide?

The canonical SMILES for N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-2-[[4-(ethylsulfanylmethyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide is CCSCc1cc(=O)[nH]c(SCC(=O)Nc2nc3c(C)cc(C)cc3s2)n1.

What is the InChIKey of N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-2-[[4-(ethylsulfanylmethyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide?

The InChIKey is KVIFUGRRYNTLJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O2S3/c1-4-25-8-12-7-14(23)20-17(19-12)26-9-15(24)21-18-22-16-11(3)5-10(2)6-13(16)27-18/h5-7H,4,8-9H2,1-3H3,(H,19,20,23)(H,21,22,24).

What are the key properties of N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-2-[[4-(ethylsulfanylmethyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide?

N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-2-[[4-(ethylsulfanylmethyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide has a molecular weight of 420.59 g/mol, XLogP of 3.98, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-2-[[4-(ethylsulfanylmethyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 136686732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).