ethyl 4-[[(4R)-2-(1,3-benzothiazol-2-ylamino)-6-oxo-4,5-dihydro-1H-pyrimidin-3-ium-4-carbonyl]amino]benzoate

C21H20N5O4S+ — CID 135829162

IUPACethyl 4-[[(4R)-2-(1,3-benzothiazol-2-ylamino)-6-oxo-4,5-dihydro-1H-pyrimidin-3-ium-4-carbonyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)[C@H]2CC(=O)NC(Nc3nc4ccccc4s3)=[NH+]2)cc1
InChIInChI=1S/C21H19N5O4S/c1-2-30-19(29)12-7-9-13(10-8-12)22-18(28)15-11-17(27)25-20(23-15)26-21-24-14-5-3-4-6-16(14)31-21/h3-10,15H,2,11H2,1H3,(H,22,28)(H2,23,24,25,26,27)/p+1/t15-/m1/s1
InChIKeyRUXOKVRJTBEULL-OAHLLOKOSA-O
MW438.49 g/mol
LogP0.85
Rot. Bonds5

About ethyl 4-[[(4R)-2-(1,3-benzothiazol-2-ylamino)-6-oxo-4,5-dihydro-1H-pyrimidin-3-ium-4-carbonyl]amino]benzoate

ethyl 4-[[(4R)-2-(1,3-benzothiazol-2-ylamino)-6-oxo-4,5-dihydro-1H-pyrimidin-3-ium-4-carbonyl]amino]benzoate (PubChem CID 135829162) has the molecular formula C21H20N5O4S+ and a molecular weight of 438.49 g/mol. Its IUPAC name is ethyl 4-[[(4R)-2-(1,3-benzothiazol-2-ylamino)-6-oxo-4,5-dihydro-1H-pyrimidin-3-ium-4-carbonyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[(4R)-2-(1,3-benzothiazol-2-ylamino)-6-oxo-4,5-dihydro-1H-pyrimidin-3-ium-4-carbonyl]amino]benzoate
PubChem CID135829162
Molecular FormulaC21H20N5O4S+
Molecular Weight438.49 g/mol
Exact Mass438.12
IUPAC Nameethyl 4-[[(4R)-2-(1,3-benzothiazol-2-ylamino)-6-oxo-4,5-dihydro-1H-pyrimidin-3-ium-4-carbonyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)[C@H]2CC(=O)NC(Nc3nc4ccccc4s3)=[NH+]2)cc1
InChIInChI=1S/C21H19N5O4S/c1-2-30-19(29)12-7-9-13(10-8-12)22-18(28)15-11-17(27)25-20(23-15)26-21-24-14-5-3-4-6-16(14)31-21/h3-10,15H,2,11H2,1H3,(H,22,28)(H2,23,24,25,26,27)/p+1/t15-/m1/s1
InChIKeyRUXOKVRJTBEULL-OAHLLOKOSA-O
XLogP0.85
TPSA123.39 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.49
LogP ≤ 50.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze ethyl 4-[[(4R)-2-(1,3-benzothiazol-2-ylamino)-6-oxo-4,5-dihydro-1H-pyrimidin-3-ium-4-carbonyl]amino]benzoate with MolForge

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Launch Full Analysis

Related Compounds

(4R)-2-(1,3-benzothiazol-2-ylamino)-N-(2-ethylphenyl)-6-oxo-4,5-dihydro-1H-pyrimidin-3-ium-4-carboxamide
CID 135554572
ethyl (4R)-4-[(4-ethoxycarbonylphenyl)carbamoyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate
CID 7447036
ethyl 4-[[5-amino-6-(1,3-benzothiazol-2-ylamino)pyrimidin-4-yl]amino]benzoate
CID 19145936
(4R)-2-(1,3-benzothiazol-2-ylamino)-6-oxo-N-phenyl-4,5-dihydro-1H-pyrimidine-4-carboxamide
CID 1343055
(4S)-2-(1,3-benzothiazol-2-ylamino)-6-oxo-N-phenyl-4,5-dihydro-1H-pyrimidine-4-carboxamide
CID 1343056
ethyl 4-[[(6S)-4-oxo-2-phenylimino-1,3-thiazinane-6-carbonyl]amino]benzoate
CID 135675055
(4R)-2-(1,3-benzothiazol-2-ylamino)-N-(3,4-dimethoxyphenyl)-6-oxo-4,5-dihydro-1H-pyrimidine-4-carboxamide
CID 2362480
ethyl 3-(1,3-benzothiazol-2-ylamino)-3-oxopropanoate
CID 790147
ethyl 4-(1,3-benzothiazol-2-ylamino)-1H-imidazole-5-carboxylate
CID 4979582
ethyl 4-[[(4S)-6-oxo-2-(4-phenylpiperazin-1-yl)-4,5-dihydro-1H-pyrimidine-4-carbonyl]amino]benzoate
CID 40814571
ethyl 2-[(3-chloroquinoxalin-2-yl)amino]-1,3-benzothiazole-6-carboxylate
CID 108776103
ethyl 2-(phenylcarbamothioylamino)-1,3-benzothiazole-6-carboxylate
CID 108782597

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[(4R)-2-(1,3-benzothiazol-2-ylamino)-6-oxo-4,5-dihydro-1H-pyrimidin-3-ium-4-carbonyl]amino]benzoate?
The IUPAC name of ethyl 4-[[(4R)-2-(1,3-benzothiazol-2-ylamino)-6-oxo-4,5-dihydro-1H-pyrimidin-3-ium-4-carbonyl]amino]benzoate (CID 135829162) is ethyl 4-[[(4R)-2-(1,3-benzothiazol-2-ylamino)-6-oxo-4,5-dihydro-1H-pyrimidin-3-ium-4-carbonyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[(4R)-2-(1,3-benzothiazol-2-ylamino)-6-oxo-4,5-dihydro-1H-pyrimidin-3-ium-4-carbonyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[(4R)-2-(1,3-benzothiazol-2-ylamino)-6-oxo-4,5-dihydro-1H-pyrimidin-3-ium-4-carbonyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)[C@H]2CC(=O)NC(Nc3nc4ccccc4s3)=[NH+]2)cc1.
What is the InChIKey of ethyl 4-[[(4R)-2-(1,3-benzothiazol-2-ylamino)-6-oxo-4,5-dihydro-1H-pyrimidin-3-ium-4-carbonyl]amino]benzoate?
The InChIKey is RUXOKVRJTBEULL-OAHLLOKOSA-O. The full InChI is InChI=1S/C21H19N5O4S/c1-2-30-19(29)12-7-9-13(10-8-12)22-18(28)15-11-17(27)25-20(23-15)26-21-24-14-5-3-4-6-16(14)31-21/h3-10,15H,2,11H2,1H3,(H,22,28)(H2,23,24,25,26,27)/p+1/t15-/m1/s1.
What are the key properties of ethyl 4-[[(4R)-2-(1,3-benzothiazol-2-ylamino)-6-oxo-4,5-dihydro-1H-pyrimidin-3-ium-4-carbonyl]amino]benzoate?
ethyl 4-[[(4R)-2-(1,3-benzothiazol-2-ylamino)-6-oxo-4,5-dihydro-1H-pyrimidin-3-ium-4-carbonyl]amino]benzoate has a molecular weight of 438.49 g/mol, XLogP of 0.85, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[(4R)-2-(1,3-benzothiazol-2-ylamino)-6-oxo-4,5-dihydro-1H-pyrimidin-3-ium-4-carbonyl]amino]benzoate is sourced from PubChem (CID 135829162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).