ethyl 4-(1,3-benzothiazol-6-yl)-5-(1-methylpyrazol-3-yl)-1H-imidazole-2-carboxylate

C17H15N5O2S — CID 154607822

IUPACethyl 4-(1,3-benzothiazol-6-yl)-5-(1-methylpyrazol-3-yl)-1H-imidazole-2-carboxylate
SMILESCCOC(=O)c1nc(-c2ccc3ncsc3c2)c(-c2ccn(C)n2)[nH]1
InChIInChI=1S/C17H15N5O2S/c1-3-24-17(23)16-19-14(15(20-16)12-6-7-22(2)21-12)10-4-5-11-13(8-10)25-9-18-11/h4-9H,3H2,1-2H3,(H,19,20)
InChIKeyVCICBLVGJQMOLJ-UHFFFAOYSA-N
MW353.41 g/mol
LogP3.26
Rot. Bonds4

About ethyl 4-(1,3-benzothiazol-6-yl)-5-(1-methylpyrazol-3-yl)-1H-imidazole-2-carboxylate

ethyl 4-(1,3-benzothiazol-6-yl)-5-(1-methylpyrazol-3-yl)-1H-imidazole-2-carboxylate (PubChem CID 154607822) has the molecular formula C17H15N5O2S and a molecular weight of 353.41 g/mol. Its IUPAC name is ethyl 4-(1,3-benzothiazol-6-yl)-5-(1-methylpyrazol-3-yl)-1H-imidazole-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-(1,3-benzothiazol-6-yl)-5-(1-methylpyrazol-3-yl)-1H-imidazole-2-carboxylate
PubChem CID154607822
Molecular FormulaC17H15N5O2S
Molecular Weight353.41 g/mol
Exact Mass353.09
IUPAC Nameethyl 4-(1,3-benzothiazol-6-yl)-5-(1-methylpyrazol-3-yl)-1H-imidazole-2-carboxylate
SMILESCCOC(=O)c1nc(-c2ccc3ncsc3c2)c(-c2ccn(C)n2)[nH]1
InChIInChI=1S/C17H15N5O2S/c1-3-24-17(23)16-19-14(15(20-16)12-6-7-22(2)21-12)10-4-5-11-13(8-10)25-9-18-11/h4-9H,3H2,1-2H3,(H,19,20)
InChIKeyVCICBLVGJQMOLJ-UHFFFAOYSA-N
XLogP3.26
TPSA85.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.41
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4-[4-(1,3-benzothiazol-6-yl)-5-(1-methylpyrazol-3-yl)-1H-imidazol-2-yl]-N,N-dimethylbenzamide
CID 137394119
[4-[4-(1,3-benzothiazol-6-yl)-5-(1-methylpyrazol-3-yl)-1H-imidazol-2-yl]phenyl]-(methylamino)methanol
CID 137394174
4-[5-(1-methylpyrazol-3-yl)-4-quinoxalin-6-yl-1H-imidazol-2-yl]benzamide
CID 137394108
ethyl 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(2-methyl-4-pyridinyl)-1H-imidazole-2-carboxylate
CID 142578070
ethyl 2-(1,3-benzothiazole-6-carbonylamino)-4-phenyl-1,3-thiazole-5-carboxylate
CID 5048536
ethyl [1,3]thiazolo[4,5-c]pyridine-6-carboxylate
CID 90852129
5-(1,3-benzothiazol-6-yl)-N-(4-ethoxyphenyl)-1-(6-methyl-2-pyridinyl)pyrazole-3-carboxamide
CID 138748014
ethyl N-[2-[2-(1,3-benzothiazol-6-ylamino)-2-oxoethyl]triazol-4-yl]carbamate
CID 112525808
N-(3-ethoxy-1H-1,2,4-triazol-5-yl)-1,3-benzothiazole-6-carboxamide
CID 104817590
6-(1,3-benzothiazol-6-yl)-5-[(1-methylpyrazol-3-yl)methoxy]-2,3-dihydroisoindol-1-one
CID 171735617
[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] 1,3-benzothiazole-6-carboxylate
CID 7043789
5-(1,3-benzothiazol-6-yl)-6-(3-methylpyrazol-1-yl)pyrazin-2-amine
CID 137423686

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(1,3-benzothiazol-6-yl)-5-(1-methylpyrazol-3-yl)-1H-imidazole-2-carboxylate?
The IUPAC name of ethyl 4-(1,3-benzothiazol-6-yl)-5-(1-methylpyrazol-3-yl)-1H-imidazole-2-carboxylate (CID 154607822) is ethyl 4-(1,3-benzothiazol-6-yl)-5-(1-methylpyrazol-3-yl)-1H-imidazole-2-carboxylate.
What is the SMILES notation for ethyl 4-(1,3-benzothiazol-6-yl)-5-(1-methylpyrazol-3-yl)-1H-imidazole-2-carboxylate?
The canonical SMILES for ethyl 4-(1,3-benzothiazol-6-yl)-5-(1-methylpyrazol-3-yl)-1H-imidazole-2-carboxylate is CCOC(=O)c1nc(-c2ccc3ncsc3c2)c(-c2ccn(C)n2)[nH]1.
What is the InChIKey of ethyl 4-(1,3-benzothiazol-6-yl)-5-(1-methylpyrazol-3-yl)-1H-imidazole-2-carboxylate?
The InChIKey is VCICBLVGJQMOLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N5O2S/c1-3-24-17(23)16-19-14(15(20-16)12-6-7-22(2)21-12)10-4-5-11-13(8-10)25-9-18-11/h4-9H,3H2,1-2H3,(H,19,20).
What are the key properties of ethyl 4-(1,3-benzothiazol-6-yl)-5-(1-methylpyrazol-3-yl)-1H-imidazole-2-carboxylate?
ethyl 4-(1,3-benzothiazol-6-yl)-5-(1-methylpyrazol-3-yl)-1H-imidazole-2-carboxylate has a molecular weight of 353.41 g/mol, XLogP of 3.26, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(1,3-benzothiazol-6-yl)-5-(1-methylpyrazol-3-yl)-1H-imidazole-2-carboxylate is sourced from PubChem (CID 154607822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).