2-(1,3-benzothiazol-2-ylamino)-N-(3-methylphenyl)-6-oxo-4,5-dihydro-1H-pyrimidine-4-carboxamide

C19H17N5O2S — CID 2904890

IUPAC2-(1,3-benzothiazol-2-ylamino)-N-(3-methylphenyl)-6-oxo-4,5-dihydro-1H-pyrimidine-4-carboxamide
SMILESCc1cccc(NC(=O)C2CC(=O)NC(Nc3nc4ccccc4s3)=N2)c1
InChIInChI=1S/C19H17N5O2S/c1-11-5-4-6-12(9-11)20-17(26)14-10-16(25)23-18(21-14)24-19-22-13-7-2-3-8-15(13)27-19/h2-9,14H,10H2,1H3,(H,20,26)(H2,21,22,23,24,25)
InChIKeyBOFWNPXLFXOZJI-UHFFFAOYSA-N
MW379.45 g/mol
LogP2.90
Rot. Bonds3

About 2-(1,3-benzothiazol-2-ylamino)-N-(3-methylphenyl)-6-oxo-4,5-dihydro-1H-pyrimidine-4-carboxamide

2-(1,3-benzothiazol-2-ylamino)-N-(3-methylphenyl)-6-oxo-4,5-dihydro-1H-pyrimidine-4-carboxamide (PubChem CID 2904890) has the molecular formula C19H17N5O2S and a molecular weight of 379.45 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-ylamino)-N-(3-methylphenyl)-6-oxo-4,5-dihydro-1H-pyrimidine-4-carboxamide.

Molecular Properties

Compound Name2-(1,3-benzothiazol-2-ylamino)-N-(3-methylphenyl)-6-oxo-4,5-dihydro-1H-pyrimidine-4-carboxamide
PubChem CID2904890
Molecular FormulaC19H17N5O2S
Molecular Weight379.45 g/mol
Exact Mass379.11
IUPAC Name2-(1,3-benzothiazol-2-ylamino)-N-(3-methylphenyl)-6-oxo-4,5-dihydro-1H-pyrimidine-4-carboxamide
SMILESCc1cccc(NC(=O)C2CC(=O)NC(Nc3nc4ccccc4s3)=N2)c1
InChIInChI=1S/C19H17N5O2S/c1-11-5-4-6-12(9-11)20-17(26)14-10-16(25)23-18(21-14)24-19-22-13-7-2-3-8-15(13)27-19/h2-9,14H,10H2,1H3,(H,20,26)(H2,21,22,23,24,25)
InChIKeyBOFWNPXLFXOZJI-UHFFFAOYSA-N
XLogP2.90
TPSA95.48 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.45
LogP ≤ 52.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-2-ylamino)-N-(3-methylphenyl)-6-oxo-4,5-dihydro-1H-pyrimidine-4-carboxamide?
The IUPAC name of 2-(1,3-benzothiazol-2-ylamino)-N-(3-methylphenyl)-6-oxo-4,5-dihydro-1H-pyrimidine-4-carboxamide (CID 2904890) is 2-(1,3-benzothiazol-2-ylamino)-N-(3-methylphenyl)-6-oxo-4,5-dihydro-1H-pyrimidine-4-carboxamide.
What is the SMILES notation for 2-(1,3-benzothiazol-2-ylamino)-N-(3-methylphenyl)-6-oxo-4,5-dihydro-1H-pyrimidine-4-carboxamide?
The canonical SMILES for 2-(1,3-benzothiazol-2-ylamino)-N-(3-methylphenyl)-6-oxo-4,5-dihydro-1H-pyrimidine-4-carboxamide is Cc1cccc(NC(=O)C2CC(=O)NC(Nc3nc4ccccc4s3)=N2)c1.
What is the InChIKey of 2-(1,3-benzothiazol-2-ylamino)-N-(3-methylphenyl)-6-oxo-4,5-dihydro-1H-pyrimidine-4-carboxamide?
The InChIKey is BOFWNPXLFXOZJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N5O2S/c1-11-5-4-6-12(9-11)20-17(26)14-10-16(25)23-18(21-14)24-19-22-13-7-2-3-8-15(13)27-19/h2-9,14H,10H2,1H3,(H,20,26)(H2,21,22,23,24,25).
What are the key properties of 2-(1,3-benzothiazol-2-ylamino)-N-(3-methylphenyl)-6-oxo-4,5-dihydro-1H-pyrimidine-4-carboxamide?
2-(1,3-benzothiazol-2-ylamino)-N-(3-methylphenyl)-6-oxo-4,5-dihydro-1H-pyrimidine-4-carboxamide has a molecular weight of 379.45 g/mol, XLogP of 2.90, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzothiazol-2-ylamino)-N-(3-methylphenyl)-6-oxo-4,5-dihydro-1H-pyrimidine-4-carboxamide is sourced from PubChem (CID 2904890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).