N-(6-chloro-1,3-benzothiazol-2-yl)-2,4-dioxo-3-(thiophen-2-ylmethyl)-1H-pyrimidine-5-carboxamide

C17H11ClN4O3S2 — CID 121026177

About N-(6-chloro-1,3-benzothiazol-2-yl)-2,4-dioxo-3-(thiophen-2-ylmethyl)-1H-pyrimidine-5-carboxamide

N-(6-chloro-1,3-benzothiazol-2-yl)-2,4-dioxo-3-(thiophen-2-ylmethyl)-1H-pyrimidine-5-carboxamide (PubChem CID 121026177) has the molecular formula C17H11ClN4O3S2 and a molecular weight of 418.89 g/mol. Its IUPAC name is N-(6-chloro-1,3-benzothiazol-2-yl)-2,4-dioxo-3-(thiophen-2-ylmethyl)-1H-pyrimidine-5-carboxamide.

Molecular Properties

• Compound Name: N-(6-chloro-1,3-benzothiazol-2-yl)-2,4-dioxo-3-(thiophen-2-ylmethyl)-1H-pyrimidine-5-carboxamide
• PubChem CID: 121026177
• Molecular Formula: C17H11ClN4O3S2
• Molecular Weight: 418.89 g/mol
• Exact Mass: 418.00
• IUPAC Name: N-(6-chloro-1,3-benzothiazol-2-yl)-2,4-dioxo-3-(thiophen-2-ylmethyl)-1H-pyrimidine-5-carboxamide
• SMILES: O=C(Nc1nc2ccc(Cl)cc2s1)c1c[nH]c(=O)n(Cc2cccs2)c1=O
• InChI: InChI=1S/C17H11ClN4O3S2/c18-9-3-4-12-13(6-9)27-16(20-12)21-14(23)11-7-19-17(25)22(15(11)24)8-10-2-1-5-26-10/h1-7H,8H2,(H,19,25)(H,20,21,23)
• InChIKey: ICLJKNULTHQNJG-UHFFFAOYSA-N
• XLogP: 3.16
• TPSA: 96.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	418.89
LogP ≤ 5	3.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-(6-chloro-1,3-benzothiazol-2-yl)-2,4-dioxo-3-(thiophen-2-ylmethyl)-1H-pyrimidine-5-carboxamide?

The IUPAC name of N-(6-chloro-1,3-benzothiazol-2-yl)-2,4-dioxo-3-(thiophen-2-ylmethyl)-1H-pyrimidine-5-carboxamide (CID 121026177) is N-(6-chloro-1,3-benzothiazol-2-yl)-2,4-dioxo-3-(thiophen-2-ylmethyl)-1H-pyrimidine-5-carboxamide.

What is the SMILES notation for N-(6-chloro-1,3-benzothiazol-2-yl)-2,4-dioxo-3-(thiophen-2-ylmethyl)-1H-pyrimidine-5-carboxamide?

The canonical SMILES for N-(6-chloro-1,3-benzothiazol-2-yl)-2,4-dioxo-3-(thiophen-2-ylmethyl)-1H-pyrimidine-5-carboxamide is O=C(Nc1nc2ccc(Cl)cc2s1)c1c[nH]c(=O)n(Cc2cccs2)c1=O.

What is the InChIKey of N-(6-chloro-1,3-benzothiazol-2-yl)-2,4-dioxo-3-(thiophen-2-ylmethyl)-1H-pyrimidine-5-carboxamide?

The InChIKey is ICLJKNULTHQNJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11ClN4O3S2/c18-9-3-4-12-13(6-9)27-16(20-12)21-14(23)11-7-19-17(25)22(15(11)24)8-10-2-1-5-26-10/h1-7H,8H2,(H,19,25)(H,20,21,23).

What are the key properties of N-(6-chloro-1,3-benzothiazol-2-yl)-2,4-dioxo-3-(thiophen-2-ylmethyl)-1H-pyrimidine-5-carboxamide?

N-(6-chloro-1,3-benzothiazol-2-yl)-2,4-dioxo-3-(thiophen-2-ylmethyl)-1H-pyrimidine-5-carboxamide has a molecular weight of 418.89 g/mol, XLogP of 3.16, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(6-chloro-1,3-benzothiazol-2-yl)-2,4-dioxo-3-(thiophen-2-ylmethyl)-1H-pyrimidine-5-carboxamide is sourced from PubChem (CID 121026177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).