3-[(2-chlorophenyl)methyl]-2,4-dioxo-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1H-pyrimidine-5-carboxamide

C19H17ClN4O3S — CID 121027174

IUPAC3-[(2-chlorophenyl)methyl]-2,4-dioxo-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1H-pyrimidine-5-carboxamide
SMILESO=C(Nc1nc2c(s1)CCCC2)c1c[nH]c(=O)n(Cc2ccccc2Cl)c1=O
InChIInChI=1S/C19H17ClN4O3S/c20-13-6-2-1-5-11(13)10-24-17(26)12(9-21-19(24)27)16(25)23-18-22-14-7-3-4-8-15(14)28-18/h1-2,5-6,9H,3-4,7-8,10H2,(H,21,27)(H,22,23,25)
InChIKeyXVYCTEMVDITINN-UHFFFAOYSA-N
MW416.89 g/mol
LogP2.83
Rot. Bonds4

About 3-[(2-chlorophenyl)methyl]-2,4-dioxo-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1H-pyrimidine-5-carboxamide

3-[(2-chlorophenyl)methyl]-2,4-dioxo-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1H-pyrimidine-5-carboxamide (PubChem CID 121027174) has the molecular formula C19H17ClN4O3S and a molecular weight of 416.89 g/mol. Its IUPAC name is 3-[(2-chlorophenyl)methyl]-2,4-dioxo-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1H-pyrimidine-5-carboxamide.

Molecular Properties

Compound Name3-[(2-chlorophenyl)methyl]-2,4-dioxo-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1H-pyrimidine-5-carboxamide
PubChem CID121027174
Molecular FormulaC19H17ClN4O3S
Molecular Weight416.89 g/mol
Exact Mass416.07
IUPAC Name3-[(2-chlorophenyl)methyl]-2,4-dioxo-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1H-pyrimidine-5-carboxamide
SMILESO=C(Nc1nc2c(s1)CCCC2)c1c[nH]c(=O)n(Cc2ccccc2Cl)c1=O
InChIInChI=1S/C19H17ClN4O3S/c20-13-6-2-1-5-11(13)10-24-17(26)12(9-21-19(24)27)16(25)23-18-22-14-7-3-4-8-15(14)28-18/h1-2,5-6,9H,3-4,7-8,10H2,(H,21,27)(H,22,23,25)
InChIKeyXVYCTEMVDITINN-UHFFFAOYSA-N
XLogP2.83
TPSA96.85 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.89
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-[(2-chlorophenyl)methyl]-N-(4,5-dimethyl-1,3-thiazol-2-yl)-2,4-dioxo-1H-pyrimidine-5-carboxamide
CID 121027203
3-[(2-chlorophenyl)methyl]-2,4-dioxo-N-phenyl-1H-pyrimidine-5-carboxamide
CID 121027030
3-[(2-chlorophenyl)methyl]-N-(2-methylquinolin-4-yl)-2,4-dioxo-1H-pyrimidine-5-carboxamide
CID 121027133
3-[(2-chlorophenyl)methyl]-N-(4-methylpiperazin-1-yl)-2,4-dioxo-1H-pyrimidine-5-carboxamide
CID 121027149
3-[(2-chlorophenyl)methyl]-N-(9H-fluoren-2-yl)-2,4-dioxo-1H-pyrimidine-5-carboxamide
CID 121027177
2-piperidin-1-ylsulfonyl-N-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-yl)benzamide
CID 55507349
4-oxo-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1H-pyridine-3-carboxamide
CID 103384975
3-[(2-chlorophenyl)methyl]-N-(3-fluoro-4-methylphenyl)-2,4-dioxo-1H-pyrimidine-5-carboxamide
CID 121027099
1-benzyl-6-oxo-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)pyridazine-3-carboxamide
CID 2482039
N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)pyridine-2-carboxamide
CID 2439718
3-[(2-chlorophenyl)methyl]-N-[2-(4-methoxyphenyl)ethyl]-2,4-dioxo-1H-pyrimidine-5-carboxamide
CID 121027104
2-chloro-N-[3-oxo-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)propyl]benzamide
CID 7948509

Frequently Asked Questions

What is the IUPAC name of 3-[(2-chlorophenyl)methyl]-2,4-dioxo-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1H-pyrimidine-5-carboxamide?
The IUPAC name of 3-[(2-chlorophenyl)methyl]-2,4-dioxo-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1H-pyrimidine-5-carboxamide (CID 121027174) is 3-[(2-chlorophenyl)methyl]-2,4-dioxo-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1H-pyrimidine-5-carboxamide.
What is the SMILES notation for 3-[(2-chlorophenyl)methyl]-2,4-dioxo-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1H-pyrimidine-5-carboxamide?
The canonical SMILES for 3-[(2-chlorophenyl)methyl]-2,4-dioxo-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1H-pyrimidine-5-carboxamide is O=C(Nc1nc2c(s1)CCCC2)c1c[nH]c(=O)n(Cc2ccccc2Cl)c1=O.
What is the InChIKey of 3-[(2-chlorophenyl)methyl]-2,4-dioxo-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1H-pyrimidine-5-carboxamide?
The InChIKey is XVYCTEMVDITINN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN4O3S/c20-13-6-2-1-5-11(13)10-24-17(26)12(9-21-19(24)27)16(25)23-18-22-14-7-3-4-8-15(14)28-18/h1-2,5-6,9H,3-4,7-8,10H2,(H,21,27)(H,22,23,25).
What are the key properties of 3-[(2-chlorophenyl)methyl]-2,4-dioxo-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1H-pyrimidine-5-carboxamide?
3-[(2-chlorophenyl)methyl]-2,4-dioxo-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1H-pyrimidine-5-carboxamide has a molecular weight of 416.89 g/mol, XLogP of 2.83, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chlorophenyl)methyl]-2,4-dioxo-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1H-pyrimidine-5-carboxamide is sourced from PubChem (CID 121027174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).