(2E)-6-(4-nitrophenyl)-2-(pyridin-4-ylmethylidene)imidazo[2,1-b][1,3]thiazol-3-one

C17H10N4O3S — CID 18778016

IUPAC(2E)-6-(4-nitrophenyl)-2-(pyridin-4-ylmethylidene)imidazo[2,1-b][1,3]thiazol-3-one
SMILESO=c1/c(=C\c2ccncc2)sc2nc(-c3ccc([N+](=O)[O-])cc3)cn12
InChIInChI=1S/C17H10N4O3S/c22-16-15(9-11-5-7-18-8-6-11)25-17-19-14(10-20(16)17)12-1-3-13(4-2-12)21(23)24/h1-10H/b15-9+
InChIKeyGVHFJFWDOPEVDM-OQLLNIDSSA-N
MW350.36 g/mol
LogP2.27
Rot. Bonds3

About (2E)-6-(4-nitrophenyl)-2-(pyridin-4-ylmethylidene)imidazo[2,1-b][1,3]thiazol-3-one

(2E)-6-(4-nitrophenyl)-2-(pyridin-4-ylmethylidene)imidazo[2,1-b][1,3]thiazol-3-one (PubChem CID 18778016) has the molecular formula C17H10N4O3S and a molecular weight of 350.36 g/mol. Its IUPAC name is (2E)-6-(4-nitrophenyl)-2-(pyridin-4-ylmethylidene)imidazo[2,1-b][1,3]thiazol-3-one.

Molecular Properties

Compound Name(2E)-6-(4-nitrophenyl)-2-(pyridin-4-ylmethylidene)imidazo[2,1-b][1,3]thiazol-3-one
PubChem CID18778016
Molecular FormulaC17H10N4O3S
Molecular Weight350.36 g/mol
Exact Mass350.05
IUPAC Name(2E)-6-(4-nitrophenyl)-2-(pyridin-4-ylmethylidene)imidazo[2,1-b][1,3]thiazol-3-one
SMILESO=c1/c(=C\c2ccncc2)sc2nc(-c3ccc([N+](=O)[O-])cc3)cn12
InChIInChI=1S/C17H10N4O3S/c22-16-15(9-11-5-7-18-8-6-11)25-17-19-14(10-20(16)17)12-1-3-13(4-2-12)21(23)24/h1-10H/b15-9+
InChIKeyGVHFJFWDOPEVDM-OQLLNIDSSA-N
XLogP2.27
TPSA90.40 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.36
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E)-6-(4-nitrophenyl)-2-(pyridin-4-ylmethylidene)imidazo[2,1-b][1,3]thiazol-3-one?
The IUPAC name of (2E)-6-(4-nitrophenyl)-2-(pyridin-4-ylmethylidene)imidazo[2,1-b][1,3]thiazol-3-one (CID 18778016) is (2E)-6-(4-nitrophenyl)-2-(pyridin-4-ylmethylidene)imidazo[2,1-b][1,3]thiazol-3-one.
What is the SMILES notation for (2E)-6-(4-nitrophenyl)-2-(pyridin-4-ylmethylidene)imidazo[2,1-b][1,3]thiazol-3-one?
The canonical SMILES for (2E)-6-(4-nitrophenyl)-2-(pyridin-4-ylmethylidene)imidazo[2,1-b][1,3]thiazol-3-one is O=c1/c(=C\c2ccncc2)sc2nc(-c3ccc([N+](=O)[O-])cc3)cn12.
What is the InChIKey of (2E)-6-(4-nitrophenyl)-2-(pyridin-4-ylmethylidene)imidazo[2,1-b][1,3]thiazol-3-one?
The InChIKey is GVHFJFWDOPEVDM-OQLLNIDSSA-N. The full InChI is InChI=1S/C17H10N4O3S/c22-16-15(9-11-5-7-18-8-6-11)25-17-19-14(10-20(16)17)12-1-3-13(4-2-12)21(23)24/h1-10H/b15-9+.
What are the key properties of (2E)-6-(4-nitrophenyl)-2-(pyridin-4-ylmethylidene)imidazo[2,1-b][1,3]thiazol-3-one?
(2E)-6-(4-nitrophenyl)-2-(pyridin-4-ylmethylidene)imidazo[2,1-b][1,3]thiazol-3-one has a molecular weight of 350.36 g/mol, XLogP of 2.27, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-6-(4-nitrophenyl)-2-(pyridin-4-ylmethylidene)imidazo[2,1-b][1,3]thiazol-3-one is sourced from PubChem (CID 18778016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).