(5E)-5-[(3-nitrophenyl)methylidene]-2-phenyl-3-([1,3]thiazolo[4,5-b]pyridin-2-yl)imidazol-4-one

C22H13N5O3S — CID 26476241

IUPAC(5E)-5-[(3-nitrophenyl)methylidene]-2-phenyl-3-([1,3]thiazolo[4,5-b]pyridin-2-yl)imidazol-4-one
SMILESO=C1/C(=C\c2cccc([N+](=O)[O-])c2)N=C(c2ccccc2)N1c1nc2ncccc2s1
InChIInChI=1S/C22H13N5O3S/c28-21-17(13-14-6-4-9-16(12-14)27(29)30)24-20(15-7-2-1-3-8-15)26(21)22-25-19-18(31-22)10-5-11-23-19/h1-13H/b17-13+
InChIKeyBKJWHNJIRYQMSX-GHRIWEEISA-N
MW427.45 g/mol
LogP4.43
Rot. Bonds4

About (5E)-5-[(3-nitrophenyl)methylidene]-2-phenyl-3-([1,3]thiazolo[4,5-b]pyridin-2-yl)imidazol-4-one

(5E)-5-[(3-nitrophenyl)methylidene]-2-phenyl-3-([1,3]thiazolo[4,5-b]pyridin-2-yl)imidazol-4-one (PubChem CID 26476241) has the molecular formula C22H13N5O3S and a molecular weight of 427.45 g/mol. Its IUPAC name is (5E)-5-[(3-nitrophenyl)methylidene]-2-phenyl-3-([1,3]thiazolo[4,5-b]pyridin-2-yl)imidazol-4-one.

Molecular Properties

Compound Name(5E)-5-[(3-nitrophenyl)methylidene]-2-phenyl-3-([1,3]thiazolo[4,5-b]pyridin-2-yl)imidazol-4-one
PubChem CID26476241
Molecular FormulaC22H13N5O3S
Molecular Weight427.45 g/mol
Exact Mass427.07
IUPAC Name(5E)-5-[(3-nitrophenyl)methylidene]-2-phenyl-3-([1,3]thiazolo[4,5-b]pyridin-2-yl)imidazol-4-one
SMILESO=C1/C(=C\c2cccc([N+](=O)[O-])c2)N=C(c2ccccc2)N1c1nc2ncccc2s1
InChIInChI=1S/C22H13N5O3S/c28-21-17(13-14-6-4-9-16(12-14)27(29)30)24-20(15-7-2-1-3-8-15)26(21)22-25-19-18(31-22)10-5-11-23-19/h1-13H/b17-13+
InChIKeyBKJWHNJIRYQMSX-GHRIWEEISA-N
XLogP4.43
TPSA101.59 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.45
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_G(10)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(E)-N-(6-fluorobenzo[d]thiazol-2-yl)-3-(4-nitrophenyl)-N-(pyridin-2-ylmethyl)acrylamide
CID 18582149
N-(4-fluorobenzo[d]thiazol-2-yl)-3-nitro-N-(pyridin-3-ylmethyl)benzamide
CID 40508258
2-(3-Nitrophenyl)thiazolo[4,5-b]pyridine
CID 59680161
(E)-N-(6-fluorobenzo[d]thiazol-2-yl)-3-(3-nitrophenyl)-N-(pyridin-3-ylmethyl)acrylamide
CID 16821540
(E)-N-(4,6-difluorobenzo[d]thiazol-2-yl)-3-(3-nitrophenyl)-N-(pyridin-3-ylmethyl)acrylamide
CID 16821568
(Z)-N-(4,6-difluorobenzo[d]thiazol-2-yl)-3-(4-nitrophenyl)-N-(pyridin-3-ylmethyl)acrylamide
CID 16821571
(Z)-N-(6-fluorobenzo[d]thiazol-2-yl)-3-(4-nitrophenyl)-N-(pyridin-3-ylmethyl)acrylamide
CID 18572496
(E)-N-(4-fluorobenzo[d]thiazol-2-yl)-3-(3-nitrophenyl)-N-(pyridin-3-ylmethyl)acrylamide
CID 18572546
(Z)-N-(4-fluorobenzo[d]thiazol-2-yl)-3-(4-nitrophenyl)-N-(pyridin-3-ylmethyl)acrylamide
CID 18572548
(E)-N-(6-fluorobenzo[d]thiazol-2-yl)-3-(4-nitrophenyl)-N-(pyridin-4-ylmethyl)acrylamide
CID 18587410
(E)-N-(4,6-difluorobenzo[d]thiazol-2-yl)-3-(4-nitrophenyl)-N-(pyridin-4-ylmethyl)acrylamide
CID 18587414
N,6-dimethyl-N-{[3-(2-pyridinyl)-1,2,4-oxadiazol-5-yl]methyl}-1,3-benzothiazol-2-amine
CID 70784779

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[(3-nitrophenyl)methylidene]-2-phenyl-3-([1,3]thiazolo[4,5-b]pyridin-2-yl)imidazol-4-one?
The IUPAC name of (5E)-5-[(3-nitrophenyl)methylidene]-2-phenyl-3-([1,3]thiazolo[4,5-b]pyridin-2-yl)imidazol-4-one (CID 26476241) is (5E)-5-[(3-nitrophenyl)methylidene]-2-phenyl-3-([1,3]thiazolo[4,5-b]pyridin-2-yl)imidazol-4-one.
What is the SMILES notation for (5E)-5-[(3-nitrophenyl)methylidene]-2-phenyl-3-([1,3]thiazolo[4,5-b]pyridin-2-yl)imidazol-4-one?
The canonical SMILES for (5E)-5-[(3-nitrophenyl)methylidene]-2-phenyl-3-([1,3]thiazolo[4,5-b]pyridin-2-yl)imidazol-4-one is O=C1/C(=C\c2cccc([N+](=O)[O-])c2)N=C(c2ccccc2)N1c1nc2ncccc2s1.
What is the InChIKey of (5E)-5-[(3-nitrophenyl)methylidene]-2-phenyl-3-([1,3]thiazolo[4,5-b]pyridin-2-yl)imidazol-4-one?
The InChIKey is BKJWHNJIRYQMSX-GHRIWEEISA-N. The full InChI is InChI=1S/C22H13N5O3S/c28-21-17(13-14-6-4-9-16(12-14)27(29)30)24-20(15-7-2-1-3-8-15)26(21)22-25-19-18(31-22)10-5-11-23-19/h1-13H/b17-13+.
What are the key properties of (5E)-5-[(3-nitrophenyl)methylidene]-2-phenyl-3-([1,3]thiazolo[4,5-b]pyridin-2-yl)imidazol-4-one?
(5E)-5-[(3-nitrophenyl)methylidene]-2-phenyl-3-([1,3]thiazolo[4,5-b]pyridin-2-yl)imidazol-4-one has a molecular weight of 427.45 g/mol, XLogP of 4.43, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[(3-nitrophenyl)methylidene]-2-phenyl-3-([1,3]thiazolo[4,5-b]pyridin-2-yl)imidazol-4-one is sourced from PubChem (CID 26476241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).