(4R)-2-(1,3-benzothiazol-2-ylamino)-N-(2-ethylphenyl)-6-oxo-4,5-dihydro-1H-pyrimidin-3-ium-4-carboxamide

C20H20N5O2S+ — CID 135554572

IUPAC(4R)-2-(1,3-benzothiazol-2-ylamino)-N-(2-ethylphenyl)-6-oxo-4,5-dihydro-1H-pyrimidin-3-ium-4-carboxamide
SMILESCCc1ccccc1NC(=O)[C@H]1CC(=O)NC(Nc2nc3ccccc3s2)=[NH+]1
InChIInChI=1S/C20H19N5O2S/c1-2-12-7-3-4-8-13(12)21-18(27)15-11-17(26)24-19(22-15)25-20-23-14-9-5-6-10-16(14)28-20/h3-10,15H,2,11H2,1H3,(H,21,27)(H2,22,23,24,25,26)/p+1/t15-/m1/s1
InChIKeyUPSUHZJIZDCKGY-OAHLLOKOSA-O
MW394.48 g/mol
LogP1.23
Rot. Bonds4

About (4R)-2-(1,3-benzothiazol-2-ylamino)-N-(2-ethylphenyl)-6-oxo-4,5-dihydro-1H-pyrimidin-3-ium-4-carboxamide

(4R)-2-(1,3-benzothiazol-2-ylamino)-N-(2-ethylphenyl)-6-oxo-4,5-dihydro-1H-pyrimidin-3-ium-4-carboxamide (PubChem CID 135554572) has the molecular formula C20H20N5O2S+ and a molecular weight of 394.48 g/mol. Its IUPAC name is (4R)-2-(1,3-benzothiazol-2-ylamino)-N-(2-ethylphenyl)-6-oxo-4,5-dihydro-1H-pyrimidin-3-ium-4-carboxamide.

Molecular Properties

Compound Name(4R)-2-(1,3-benzothiazol-2-ylamino)-N-(2-ethylphenyl)-6-oxo-4,5-dihydro-1H-pyrimidin-3-ium-4-carboxamide
PubChem CID135554572
Molecular FormulaC20H20N5O2S+
Molecular Weight394.48 g/mol
Exact Mass394.13
IUPAC Name(4R)-2-(1,3-benzothiazol-2-ylamino)-N-(2-ethylphenyl)-6-oxo-4,5-dihydro-1H-pyrimidin-3-ium-4-carboxamide
SMILESCCc1ccccc1NC(=O)[C@H]1CC(=O)NC(Nc2nc3ccccc3s2)=[NH+]1
InChIInChI=1S/C20H19N5O2S/c1-2-12-7-3-4-8-13(12)21-18(27)15-11-17(26)24-19(22-15)25-20-23-14-9-5-6-10-16(14)28-20/h3-10,15H,2,11H2,1H3,(H,21,27)(H2,22,23,24,25,26)/p+1/t15-/m1/s1
InChIKeyUPSUHZJIZDCKGY-OAHLLOKOSA-O
XLogP1.23
TPSA97.09 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.48
LogP ≤ 51.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze (4R)-2-(1,3-benzothiazol-2-ylamino)-N-(2-ethylphenyl)-6-oxo-4,5-dihydro-1H-pyrimidin-3-ium-4-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

ethyl 4-[[(4R)-2-(1,3-benzothiazol-2-ylamino)-6-oxo-4,5-dihydro-1H-pyrimidin-3-ium-4-carbonyl]amino]benzoate
CID 135829162
methyl (4R)-4-[(2-ethylphenyl)carbamoyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate
CID 40771859
(4S)-2-(1,3-benzothiazol-2-ylamino)-6-oxo-N-phenyl-4,5-dihydro-1H-pyrimidine-4-carboxamide
CID 1343056
(4R)-2-(1,3-benzothiazol-2-ylamino)-6-oxo-N-phenyl-4,5-dihydro-1H-pyrimidine-4-carboxamide
CID 1343055
2-(1,3-benzothiazol-2-ylamino)-6-oxo-4,5-dihydro-1H-pyrimidine-4-carboxylic acid
CID 3151998
N-(1,3-benzothiazol-2-yl)-7-fluoro-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide
CID 18138508
N-(1,3-benzothiazol-2-yl)-3-ethylthiophene-2-carboxamide
CID 47365942
N-(1,3-benzothiazol-2-yl)-4-ethylpiperidine-2-carboxamide
CID 114427950
(4S)-2-(1,3-benzothiazol-2-ylamino)-4-(2-chlorophenyl)-4,6,7,8-tetrahydro-1H-quinazolin-3-ium-5-one
CID 135783733
1-N,4-N-bis(1,3-benzothiazol-2-yl)cyclohexane-1,4-dicarboxamide
CID 171722456
N-(2-ethylphenyl)-3-oxocyclobutane-1-carboxamide
CID 75395648
(5R)-N-(2-ethylphenyl)-2-methylsulfanyl-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 136884875

Frequently Asked Questions

What is the IUPAC name of (4R)-2-(1,3-benzothiazol-2-ylamino)-N-(2-ethylphenyl)-6-oxo-4,5-dihydro-1H-pyrimidin-3-ium-4-carboxamide?
The IUPAC name of (4R)-2-(1,3-benzothiazol-2-ylamino)-N-(2-ethylphenyl)-6-oxo-4,5-dihydro-1H-pyrimidin-3-ium-4-carboxamide (CID 135554572) is (4R)-2-(1,3-benzothiazol-2-ylamino)-N-(2-ethylphenyl)-6-oxo-4,5-dihydro-1H-pyrimidin-3-ium-4-carboxamide.
What is the SMILES notation for (4R)-2-(1,3-benzothiazol-2-ylamino)-N-(2-ethylphenyl)-6-oxo-4,5-dihydro-1H-pyrimidin-3-ium-4-carboxamide?
The canonical SMILES for (4R)-2-(1,3-benzothiazol-2-ylamino)-N-(2-ethylphenyl)-6-oxo-4,5-dihydro-1H-pyrimidin-3-ium-4-carboxamide is CCc1ccccc1NC(=O)[C@H]1CC(=O)NC(Nc2nc3ccccc3s2)=[NH+]1.
What is the InChIKey of (4R)-2-(1,3-benzothiazol-2-ylamino)-N-(2-ethylphenyl)-6-oxo-4,5-dihydro-1H-pyrimidin-3-ium-4-carboxamide?
The InChIKey is UPSUHZJIZDCKGY-OAHLLOKOSA-O. The full InChI is InChI=1S/C20H19N5O2S/c1-2-12-7-3-4-8-13(12)21-18(27)15-11-17(26)24-19(22-15)25-20-23-14-9-5-6-10-16(14)28-20/h3-10,15H,2,11H2,1H3,(H,21,27)(H2,22,23,24,25,26)/p+1/t15-/m1/s1.
What are the key properties of (4R)-2-(1,3-benzothiazol-2-ylamino)-N-(2-ethylphenyl)-6-oxo-4,5-dihydro-1H-pyrimidin-3-ium-4-carboxamide?
(4R)-2-(1,3-benzothiazol-2-ylamino)-N-(2-ethylphenyl)-6-oxo-4,5-dihydro-1H-pyrimidin-3-ium-4-carboxamide has a molecular weight of 394.48 g/mol, XLogP of 1.23, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-2-(1,3-benzothiazol-2-ylamino)-N-(2-ethylphenyl)-6-oxo-4,5-dihydro-1H-pyrimidin-3-ium-4-carboxamide is sourced from PubChem (CID 135554572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).