(2Z)-2-[(2,4-dimethoxy-5-nitrophenyl)methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one

C18H13N3O5S — CID 124630948

IUPAC(2Z)-2-[(2,4-dimethoxy-5-nitrophenyl)methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
SMILESCOc1cc(OC)c([N+](=O)[O-])cc1/C=c1\sc2nc3ccccc3n2c1=O
InChIInChI=1S/C18H13N3O5S/c1-25-14-9-15(26-2)13(21(23)24)7-10(14)8-16-17(22)20-12-6-4-3-5-11(12)19-18(20)27-16/h3-9H,1-2H3/b16-8-
InChIKeyOTZVTUCSXFOTLN-PXNMLYILSA-N
MW383.39 g/mol
LogP2.38
Rot. Bonds4

About (2Z)-2-[(2,4-dimethoxy-5-nitrophenyl)methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one

(2Z)-2-[(2,4-dimethoxy-5-nitrophenyl)methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one (PubChem CID 124630948) has the molecular formula C18H13N3O5S and a molecular weight of 383.39 g/mol. Its IUPAC name is (2Z)-2-[(2,4-dimethoxy-5-nitrophenyl)methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one.

Molecular Properties

Compound Name(2Z)-2-[(2,4-dimethoxy-5-nitrophenyl)methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
PubChem CID124630948
Molecular FormulaC18H13N3O5S
Molecular Weight383.39 g/mol
Exact Mass383.06
IUPAC Name(2Z)-2-[(2,4-dimethoxy-5-nitrophenyl)methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
SMILESCOc1cc(OC)c([N+](=O)[O-])cc1/C=c1\sc2nc3ccccc3n2c1=O
InChIInChI=1S/C18H13N3O5S/c1-25-14-9-15(26-2)13(21(23)24)7-10(14)8-16-17(22)20-12-6-4-3-5-11(12)19-18(20)27-16/h3-9H,1-2H3/b16-8-
InChIKeyOTZVTUCSXFOTLN-PXNMLYILSA-N
XLogP2.38
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.39
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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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Related Compounds

2-[(2-methoxy-5-nitrophenyl)methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
CID 3094586
(2Z)-2-[(2-methoxyphenyl)methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
CID 684666
(2Z)-2-[(5-iodo-2-methoxyphenyl)methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
CID 1049657
2-[[2-[2-(3-methoxyphenoxy)ethoxy]-5-nitrophenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
CID 6738055
[2-methoxy-4-[(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]phenyl] 2-nitrobenzenesulfonate
CID 2891035
(2Z)-2-[(3,4,5-trimethoxyphenyl)methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
CID 1128770
2-[[5-bromo-2-[2-(2-methoxyphenoxy)ethoxy]phenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
CID 2889590
2-[[2-bromo-5-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
CID 23881470
[4-methoxy-2-[(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]phenyl] methanesulfonate
CID 2928933
(2Z)-2-[(2-bromo-5-methoxy-4-propan-2-yloxyphenyl)methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
CID 124583117
(2Z)-2-[(3-chloro-4-methoxyphenyl)methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
CID 847974
(2E)-2-[(4-hydroxy-3-methoxyphenyl)methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
CID 668008

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[(2,4-dimethoxy-5-nitrophenyl)methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one?
The IUPAC name of (2Z)-2-[(2,4-dimethoxy-5-nitrophenyl)methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one (CID 124630948) is (2Z)-2-[(2,4-dimethoxy-5-nitrophenyl)methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one.
What is the SMILES notation for (2Z)-2-[(2,4-dimethoxy-5-nitrophenyl)methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one?
The canonical SMILES for (2Z)-2-[(2,4-dimethoxy-5-nitrophenyl)methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one is COc1cc(OC)c([N+](=O)[O-])cc1/C=c1\sc2nc3ccccc3n2c1=O.
What is the InChIKey of (2Z)-2-[(2,4-dimethoxy-5-nitrophenyl)methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one?
The InChIKey is OTZVTUCSXFOTLN-PXNMLYILSA-N. The full InChI is InChI=1S/C18H13N3O5S/c1-25-14-9-15(26-2)13(21(23)24)7-10(14)8-16-17(22)20-12-6-4-3-5-11(12)19-18(20)27-16/h3-9H,1-2H3/b16-8-.
What are the key properties of (2Z)-2-[(2,4-dimethoxy-5-nitrophenyl)methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one?
(2Z)-2-[(2,4-dimethoxy-5-nitrophenyl)methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one has a molecular weight of 383.39 g/mol, XLogP of 2.38, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[(2,4-dimethoxy-5-nitrophenyl)methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one is sourced from PubChem (CID 124630948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).