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

C24H17N3O5S — CID 50871821

IUPAC(2Z)-2-[[3-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
SMILESCOc1cc(/C=c2\sc3nc4ccccc4n3c2=O)ccc1OCc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C24H17N3O5S/c1-31-21-12-15(9-10-20(21)32-14-16-5-4-6-17(11-16)27(29)30)13-22-23(28)26-19-8-3-2-7-18(19)25-24(26)33-22/h2-13H,14H2,1H3/b22-13-
InChIKeyFVBDMARWZJYTCA-XKZIYDEJSA-N
MW459.48 g/mol
LogP3.95
Rot. Bonds6

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

(2Z)-2-[[3-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one (PubChem CID 50871821) has the molecular formula C24H17N3O5S and a molecular weight of 459.48 g/mol. Its IUPAC name is (2Z)-2-[[3-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one.

Molecular Properties

Compound Name(2Z)-2-[[3-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
PubChem CID50871821
Molecular FormulaC24H17N3O5S
Molecular Weight459.48 g/mol
Exact Mass459.09
IUPAC Name(2Z)-2-[[3-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
SMILESCOc1cc(/C=c2\sc3nc4ccccc4n3c2=O)ccc1OCc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C24H17N3O5S/c1-31-21-12-15(9-10-20(21)32-14-16-5-4-6-17(11-16)27(29)30)13-22-23(28)26-19-8-3-2-7-18(19)25-24(26)33-22/h2-13H,14H2,1H3/b22-13-
InChIKeyFVBDMARWZJYTCA-XKZIYDEJSA-N
XLogP3.95
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.48
LogP ≤ 53.95
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-bromo-5-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
CID 23881470
2-[[4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
CID 2869203
(2E)-2-[[3-ethoxy-4-[(3-nitrophenyl)methoxy]-5-prop-2-enylphenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
CID 21230405
(2Z)-2-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-6,7-dimethyl-[1,3]thiazolo[3,2-a]benzimidazol-1-one
CID 2252436
2-[[2-methoxy-4-[(Z)-(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]phenoxy]methyl]benzonitrile
CID 1281273
2-[2-methoxy-4-[(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]phenoxy]acetic acid
CID 2872244
2-[(2-methoxy-5-nitrophenyl)methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
CID 3094586
[2-methoxy-4-[(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]phenyl] 2-nitrobenzenesulfonate
CID 2891035
(2Z)-2-[[3-methoxy-4-(2-methyl-3-phenoxypropoxy)phenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
CID 6029121
2-[[4-[2-(4-bromophenoxy)ethoxy]-3-methoxyphenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
CID 3735817
2-[[3-methoxy-4-[(2S)-2-methyl-3-phenoxypropoxy]phenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
CID 129443549
(2Z)-2-[[3-methoxy-4-[(2R)-2-methyl-3-phenoxypropoxy]phenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
CID 40730835

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[[3-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one?
The IUPAC name of (2Z)-2-[[3-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one (CID 50871821) is (2Z)-2-[[3-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one.
What is the SMILES notation for (2Z)-2-[[3-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one?
The canonical SMILES for (2Z)-2-[[3-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one is COc1cc(/C=c2\sc3nc4ccccc4n3c2=O)ccc1OCc1cccc([N+](=O)[O-])c1.
What is the InChIKey of (2Z)-2-[[3-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one?
The InChIKey is FVBDMARWZJYTCA-XKZIYDEJSA-N. The full InChI is InChI=1S/C24H17N3O5S/c1-31-21-12-15(9-10-20(21)32-14-16-5-4-6-17(11-16)27(29)30)13-22-23(28)26-19-8-3-2-7-18(19)25-24(26)33-22/h2-13H,14H2,1H3/b22-13-.
What are the key properties of (2Z)-2-[[3-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one?
(2Z)-2-[[3-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one has a molecular weight of 459.48 g/mol, XLogP of 3.95, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[[3-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one is sourced from PubChem (CID 50871821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).