ethyl 2-(1,3-benzothiazol-2-ylamino)-4-methylpyrimidine-5-carboxylate

C15H14N4O2S — CID 940678

IUPACethyl 2-(1,3-benzothiazol-2-ylamino)-4-methylpyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(Nc2nc3ccccc3s2)nc1C
InChIInChI=1S/C15H14N4O2S/c1-3-21-13(20)10-8-16-14(17-9(10)2)19-15-18-11-6-4-5-7-12(11)22-15/h4-8H,3H2,1-2H3,(H,16,17,18,19)
InChIKeyAJOTZFRZHWJFQF-UHFFFAOYSA-N
MW314.37 g/mol
LogP3.32
Rot. Bonds4

About ethyl 2-(1,3-benzothiazol-2-ylamino)-4-methylpyrimidine-5-carboxylate

ethyl 2-(1,3-benzothiazol-2-ylamino)-4-methylpyrimidine-5-carboxylate (PubChem CID 940678) has the molecular formula C15H14N4O2S and a molecular weight of 314.37 g/mol. Its IUPAC name is ethyl 2-(1,3-benzothiazol-2-ylamino)-4-methylpyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-(1,3-benzothiazol-2-ylamino)-4-methylpyrimidine-5-carboxylate
PubChem CID940678
Molecular FormulaC15H14N4O2S
Molecular Weight314.37 g/mol
Exact Mass314.08
IUPAC Nameethyl 2-(1,3-benzothiazol-2-ylamino)-4-methylpyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(Nc2nc3ccccc3s2)nc1C
InChIInChI=1S/C15H14N4O2S/c1-3-21-13(20)10-8-16-14(17-9(10)2)19-15-18-11-6-4-5-7-12(11)22-15/h4-8H,3H2,1-2H3,(H,16,17,18,19)
InChIKeyAJOTZFRZHWJFQF-UHFFFAOYSA-N
XLogP3.32
TPSA77.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.37
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

Propan-2-yl 4-pyrimidin-4-yl-2-(pyrimidin-2-ylamino)-1,3-thiazole-5-carboxylate
CID 134155117
Ethyl 4-pyrimidin-4-yl-2-(pyrimidin-2-ylamino)-1,3-thiazole-5-carboxylate
CID 134156838
Methyl 2-[[4-(1-amino-2-phenylethyl)-1,3-thiazol-2-yl]amino]-4-(trifluoromethyl)pyrimidine-5-carboxylate
CID 49789149
2,4-diamino-N-(1,3-benzothiazol-2-yl)pyrimidine-5-carboxamide
CID 44613572
Methyl 2-[4-[1-(1,3-benzothiazol-5-yl)ethyl]piperazin-1-yl]pyrimidine-5-carboxylate
CID 130376961
2-(1,3-benzothiazol-2-ylamino)-4-methyl-N-(2-methylphenyl)pyrimidine-5-carboxamide
CID 1082785
Ethyl 2-[[4-(4-hydroxypiperazin-1-yl)-7-(pyridin-2-ylmethyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 44391347
Methyl 2-(1,3-benzothiazol-2-ylamino)-4-(4-fluorophenyl)-6-methylpyrimidine-5-carboxylate
CID 154717624
Ethyl 4-methyl-2-[[5-methyl-2-(4-sulfamoylanilino)pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxylate
CID 178302196
Methyl 4-methyl-2-[[5-methyl-2-(4-sulfamoylanilino)pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxylate
CID 178304391
ethyl 1-(1,3-benzothiazol-2-yl)-5-(trifluoromethyl)-1H-pyrazole-4-carboxylate
CID 11841842
Ethyl 2-(1,3-benzothiazol-2-ylamino)-4-(pyrimidin-2-ylsulfanylmethyl)pyrimidine-5-carboxylate
CID 1867700

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(1,3-benzothiazol-2-ylamino)-4-methylpyrimidine-5-carboxylate?
The IUPAC name of ethyl 2-(1,3-benzothiazol-2-ylamino)-4-methylpyrimidine-5-carboxylate (CID 940678) is ethyl 2-(1,3-benzothiazol-2-ylamino)-4-methylpyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 2-(1,3-benzothiazol-2-ylamino)-4-methylpyrimidine-5-carboxylate?
The canonical SMILES for ethyl 2-(1,3-benzothiazol-2-ylamino)-4-methylpyrimidine-5-carboxylate is CCOC(=O)c1cnc(Nc2nc3ccccc3s2)nc1C.
What is the InChIKey of ethyl 2-(1,3-benzothiazol-2-ylamino)-4-methylpyrimidine-5-carboxylate?
The InChIKey is AJOTZFRZHWJFQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N4O2S/c1-3-21-13(20)10-8-16-14(17-9(10)2)19-15-18-11-6-4-5-7-12(11)22-15/h4-8H,3H2,1-2H3,(H,16,17,18,19).
What are the key properties of ethyl 2-(1,3-benzothiazol-2-ylamino)-4-methylpyrimidine-5-carboxylate?
ethyl 2-(1,3-benzothiazol-2-ylamino)-4-methylpyrimidine-5-carboxylate has a molecular weight of 314.37 g/mol, XLogP of 3.32, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(1,3-benzothiazol-2-ylamino)-4-methylpyrimidine-5-carboxylate is sourced from PubChem (CID 940678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).