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

C13H12N4O2S — CID 4979582

IUPACethyl 4-(1,3-benzothiazol-2-ylamino)-1H-imidazole-5-carboxylate
SMILESCCOC(=O)c1[nH]cnc1Nc1nc2ccccc2s1
InChIInChI=1S/C13H12N4O2S/c1-2-19-12(18)10-11(15-7-14-10)17-13-16-8-5-3-4-6-9(8)20-13/h3-7H,2H2,1H3,(H,14,15)(H,16,17)
InChIKeyVYBFZFHFJNZXSQ-UHFFFAOYSA-N
MW288.33 g/mol
LogP2.94
Rot. Bonds4

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

ethyl 4-(1,3-benzothiazol-2-ylamino)-1H-imidazole-5-carboxylate (PubChem CID 4979582) has the molecular formula C13H12N4O2S and a molecular weight of 288.33 g/mol. Its IUPAC name is ethyl 4-(1,3-benzothiazol-2-ylamino)-1H-imidazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-(1,3-benzothiazol-2-ylamino)-1H-imidazole-5-carboxylate
PubChem CID4979582
Molecular FormulaC13H12N4O2S
Molecular Weight288.33 g/mol
Exact Mass288.07
IUPAC Nameethyl 4-(1,3-benzothiazol-2-ylamino)-1H-imidazole-5-carboxylate
SMILESCCOC(=O)c1[nH]cnc1Nc1nc2ccccc2s1
InChIInChI=1S/C13H12N4O2S/c1-2-19-12(18)10-11(15-7-14-10)17-13-16-8-5-3-4-6-9(8)20-13/h3-7H,2H2,1H3,(H,14,15)(H,16,17)
InChIKeyVYBFZFHFJNZXSQ-UHFFFAOYSA-N
XLogP2.94
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.33
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 4-[[5-amino-6-(1,3-benzothiazol-2-ylamino)pyrimidin-4-yl]amino]benzoate
CID 19145936
ethyl 2-[(3-chloroquinoxalin-2-yl)amino]-1,3-benzothiazole-6-carboxylate
CID 108776103
ethyl 3-(1,3-benzothiazol-2-ylamino)-3-oxopropanoate
CID 790147
ethyl 2,2-bis[2-(1,3-benzothiazol-2-ylamino)-1,3-thiazol-4-yl]acetate
CID 59707819
ethyl 2-[[6-(1,3-benzothiazol-2-ylamino)-5-cyclopropyl-4-methylpyridazin-3-yl]amino]-1,3-thiazole-4-carboxylate
CID 155592639
ethyl 3-[[5-amino-6-[(6-methyl-1,3-benzothiazol-2-yl)amino]pyrimidin-4-yl]amino]benzoate
CID 19150122
ethyl 3-(1,3-benzothiazol-2-ylhydrazinylidene)butanoate
CID 71353880
ethyl 2-[(6-phenylpyridazin-3-yl)amino]-1,3-benzothiazole-6-carboxylate
CID 108776058
ethyl 2-[4-[(Z)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]phenoxy]acetate
CID 6062885
ethyl 2-[3-(1,3-benzothiazol-2-ylamino)pyrrolo[2,3-c]pyridazin-7-yl]-1,3-thiazole-4-carboxylate
CID 155593743
4-N-(1,3-benzothiazol-2-yl)-6-N-(4-ethylphenyl)pyrimidine-4,5,6-triamine
CID 22544317
ethyl 3-[4-(1,3-benzothiazol-2-ylamino)-3-hydroxy-2-methylphenyl]propanoate
CID 54342719

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(1,3-benzothiazol-2-ylamino)-1H-imidazole-5-carboxylate?
The IUPAC name of ethyl 4-(1,3-benzothiazol-2-ylamino)-1H-imidazole-5-carboxylate (CID 4979582) is ethyl 4-(1,3-benzothiazol-2-ylamino)-1H-imidazole-5-carboxylate.
What is the SMILES notation for ethyl 4-(1,3-benzothiazol-2-ylamino)-1H-imidazole-5-carboxylate?
The canonical SMILES for ethyl 4-(1,3-benzothiazol-2-ylamino)-1H-imidazole-5-carboxylate is CCOC(=O)c1[nH]cnc1Nc1nc2ccccc2s1.
What is the InChIKey of ethyl 4-(1,3-benzothiazol-2-ylamino)-1H-imidazole-5-carboxylate?
The InChIKey is VYBFZFHFJNZXSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4O2S/c1-2-19-12(18)10-11(15-7-14-10)17-13-16-8-5-3-4-6-9(8)20-13/h3-7H,2H2,1H3,(H,14,15)(H,16,17).
What are the key properties of ethyl 4-(1,3-benzothiazol-2-ylamino)-1H-imidazole-5-carboxylate?
ethyl 4-(1,3-benzothiazol-2-ylamino)-1H-imidazole-5-carboxylate has a molecular weight of 288.33 g/mol, XLogP of 2.94, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(1,3-benzothiazol-2-ylamino)-1H-imidazole-5-carboxylate is sourced from PubChem (CID 4979582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).