N-[4-(6-chloro-1,3-benzothiazol-2-yl)phenyl]-6-methyl-2,4-dioxo-1H-pyrimidine-5-sulfonamide

C18H13ClN4O4S2 — CID 46392721

About N-[4-(6-chloro-1,3-benzothiazol-2-yl)phenyl]-6-methyl-2,4-dioxo-1H-pyrimidine-5-sulfonamide

N-[4-(6-chloro-1,3-benzothiazol-2-yl)phenyl]-6-methyl-2,4-dioxo-1H-pyrimidine-5-sulfonamide (PubChem CID 46392721) has the molecular formula C18H13ClN4O4S2 and a molecular weight of 448.91 g/mol. Its IUPAC name is N-[4-(6-chloro-1,3-benzothiazol-2-yl)phenyl]-6-methyl-2,4-dioxo-1H-pyrimidine-5-sulfonamide.

Molecular Properties

• Compound Name: N-[4-(6-chloro-1,3-benzothiazol-2-yl)phenyl]-6-methyl-2,4-dioxo-1H-pyrimidine-5-sulfonamide
• PubChem CID: 46392721
• Molecular Formula: C18H13ClN4O4S2
• Molecular Weight: 448.91 g/mol
• Exact Mass: 448.01
• IUPAC Name: N-[4-(6-chloro-1,3-benzothiazol-2-yl)phenyl]-6-methyl-2,4-dioxo-1H-pyrimidine-5-sulfonamide
• SMILES: Cc1[nH]c(=O)[nH]c(=O)c1S(=O)(=O)Nc1ccc(-c2nc3ccc(Cl)cc3s2)cc1
• InChI: InChI=1S/C18H13ClN4O4S2/c1-9-15(16(24)22-18(25)20-9)29(26,27)23-12-5-2-10(3-6-12)17-21-13-7-4-11(19)8-14(13)28-17/h2-8,23H,1H3,(H2,20,22,24,25)
• InChIKey: CLZSGBLEFCGISD-UHFFFAOYSA-N
• XLogP: 3.10
• TPSA: 124.78 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	448.91
LogP ≤ 5	3.10
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[4-(6-chloro-1,3-benzothiazol-2-yl)phenyl]-6-methyl-2,4-dioxo-1H-pyrimidine-5-sulfonamide?

The IUPAC name of N-[4-(6-chloro-1,3-benzothiazol-2-yl)phenyl]-6-methyl-2,4-dioxo-1H-pyrimidine-5-sulfonamide (CID 46392721) is N-[4-(6-chloro-1,3-benzothiazol-2-yl)phenyl]-6-methyl-2,4-dioxo-1H-pyrimidine-5-sulfonamide.

What is the SMILES notation for N-[4-(6-chloro-1,3-benzothiazol-2-yl)phenyl]-6-methyl-2,4-dioxo-1H-pyrimidine-5-sulfonamide?

The canonical SMILES for N-[4-(6-chloro-1,3-benzothiazol-2-yl)phenyl]-6-methyl-2,4-dioxo-1H-pyrimidine-5-sulfonamide is Cc1[nH]c(=O)[nH]c(=O)c1S(=O)(=O)Nc1ccc(-c2nc3ccc(Cl)cc3s2)cc1.

What is the InChIKey of N-[4-(6-chloro-1,3-benzothiazol-2-yl)phenyl]-6-methyl-2,4-dioxo-1H-pyrimidine-5-sulfonamide?

The InChIKey is CLZSGBLEFCGISD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClN4O4S2/c1-9-15(16(24)22-18(25)20-9)29(26,27)23-12-5-2-10(3-6-12)17-21-13-7-4-11(19)8-14(13)28-17/h2-8,23H,1H3,(H2,20,22,24,25).

What are the key properties of N-[4-(6-chloro-1,3-benzothiazol-2-yl)phenyl]-6-methyl-2,4-dioxo-1H-pyrimidine-5-sulfonamide?

N-[4-(6-chloro-1,3-benzothiazol-2-yl)phenyl]-6-methyl-2,4-dioxo-1H-pyrimidine-5-sulfonamide has a molecular weight of 448.91 g/mol, XLogP of 3.10, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(6-chloro-1,3-benzothiazol-2-yl)phenyl]-6-methyl-2,4-dioxo-1H-pyrimidine-5-sulfonamide is sourced from PubChem (CID 46392721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).