(4-acetylphenyl) 3-(1,3-benzothiazol-2-yl)pyrazine-2-carboxylate

C20H13N3O3S — CID 9043335

IUPAC(4-acetylphenyl) 3-(1,3-benzothiazol-2-yl)pyrazine-2-carboxylate
SMILESCC(=O)c1ccc(OC(=O)c2nccnc2-c2nc3ccccc3s2)cc1
InChIInChI=1S/C20H13N3O3S/c1-12(24)13-6-8-14(9-7-13)26-20(25)18-17(21-10-11-22-18)19-23-15-4-2-3-5-16(15)27-19/h2-11H,1H3
InChIKeyMRTWYEZBLRCFJP-UHFFFAOYSA-N
MW375.41 g/mol
LogP4.18
Rot. Bonds4

About (4-acetylphenyl) 3-(1,3-benzothiazol-2-yl)pyrazine-2-carboxylate

(4-acetylphenyl) 3-(1,3-benzothiazol-2-yl)pyrazine-2-carboxylate (PubChem CID 9043335) has the molecular formula C20H13N3O3S and a molecular weight of 375.41 g/mol. Its IUPAC name is (4-acetylphenyl) 3-(1,3-benzothiazol-2-yl)pyrazine-2-carboxylate.

Molecular Properties

Compound Name(4-acetylphenyl) 3-(1,3-benzothiazol-2-yl)pyrazine-2-carboxylate
PubChem CID9043335
Molecular FormulaC20H13N3O3S
Molecular Weight375.41 g/mol
Exact Mass375.07
IUPAC Name(4-acetylphenyl) 3-(1,3-benzothiazol-2-yl)pyrazine-2-carboxylate
SMILESCC(=O)c1ccc(OC(=O)c2nccnc2-c2nc3ccccc3s2)cc1
InChIInChI=1S/C20H13N3O3S/c1-12(24)13-6-8-14(9-7-13)26-20(25)18-17(21-10-11-22-18)19-23-15-4-2-3-5-16(15)27-19/h2-11H,1H3
InChIKeyMRTWYEZBLRCFJP-UHFFFAOYSA-N
XLogP4.18
TPSA82.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.41
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

1-[4-(1,3-benzothiazol-2-yl)phenyl]ethanone
CID 11821106
(4-methyl-3-pyridinyl)methyl 3-(1,3-benzothiazol-2-yl)pyrazine-2-carboxylate
CID 166220972
3-(1,3-benzothiazol-2-yl)-N-[2-(ethylamino)-2-oxoethyl]pyrazine-2-carboxamide
CID 9489392
3-(1,3-benzothiazol-2-yl)-N-[4-(diethylcarbamoyl)phenyl]pyrazine-2-carboxamide
CID 24560597
[2-(4-fluoroanilino)-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)pyrazine-2-carboxylate
CID 8003100
[3-(trifluoromethyl)phenyl]methyl 3-(1,3-benzothiazol-2-yl)pyrazine-2-carboxylate
CID 18202610
[4-(1,3-benzothiazole-2-carbonyl)phenyl] acetate
CID 22373846
(4-tert-butylphenyl) 1,3-benzothiazole-2-carboxylate
CID 126196930
3-(1,3-benzothiazol-2-yl)-N-[3-(phenylcarbamoylamino)phenyl]pyrazine-2-carboxamide
CID 24676182
(Z)-4-hydroxypent-3-en-2-one;iridium;2-isoquinolin-1-yl-1,3-benzothiazole
CID 59638803
3-(1,3-benzothiazol-2-yl)-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]pyrazine-2-carboxamide
CID 24668934
quinolin-8-yl 2-(1,3-benzothiazol-2-yl)pyridine-3-carboxylate
CID 18858955

Frequently Asked Questions

What is the IUPAC name of (4-acetylphenyl) 3-(1,3-benzothiazol-2-yl)pyrazine-2-carboxylate?
The IUPAC name of (4-acetylphenyl) 3-(1,3-benzothiazol-2-yl)pyrazine-2-carboxylate (CID 9043335) is (4-acetylphenyl) 3-(1,3-benzothiazol-2-yl)pyrazine-2-carboxylate.
What is the SMILES notation for (4-acetylphenyl) 3-(1,3-benzothiazol-2-yl)pyrazine-2-carboxylate?
The canonical SMILES for (4-acetylphenyl) 3-(1,3-benzothiazol-2-yl)pyrazine-2-carboxylate is CC(=O)c1ccc(OC(=O)c2nccnc2-c2nc3ccccc3s2)cc1.
What is the InChIKey of (4-acetylphenyl) 3-(1,3-benzothiazol-2-yl)pyrazine-2-carboxylate?
The InChIKey is MRTWYEZBLRCFJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13N3O3S/c1-12(24)13-6-8-14(9-7-13)26-20(25)18-17(21-10-11-22-18)19-23-15-4-2-3-5-16(15)27-19/h2-11H,1H3.
What are the key properties of (4-acetylphenyl) 3-(1,3-benzothiazol-2-yl)pyrazine-2-carboxylate?
(4-acetylphenyl) 3-(1,3-benzothiazol-2-yl)pyrazine-2-carboxylate has a molecular weight of 375.41 g/mol, XLogP of 4.18, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-acetylphenyl) 3-(1,3-benzothiazol-2-yl)pyrazine-2-carboxylate is sourced from PubChem (CID 9043335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).