[2-methoxy-4-[(Z)-(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]phenyl] benzoate

C24H16N2O4S — CID 124544960

IUPAC[2-methoxy-4-[(Z)-(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]phenyl] benzoate
SMILESCOc1cc(/C=c2\sc3nc4ccccc4n3c2=O)ccc1OC(=O)c1ccccc1
InChIInChI=1S/C24H16N2O4S/c1-29-20-13-15(11-12-19(20)30-23(28)16-7-3-2-4-8-16)14-21-22(27)26-18-10-6-5-9-17(18)25-24(26)31-21/h2-14H,1H3/b21-14-
InChIKeyAHTWAAWXFRYMHI-STZFKDTASA-N
MW428.47 g/mol
LogP3.68
Rot. Bonds4

About [2-methoxy-4-[(Z)-(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]phenyl] benzoate

[2-methoxy-4-[(Z)-(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]phenyl] benzoate (PubChem CID 124544960) has the molecular formula C24H16N2O4S and a molecular weight of 428.47 g/mol. Its IUPAC name is [2-methoxy-4-[(Z)-(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]phenyl] benzoate.

Molecular Properties

Compound Name[2-methoxy-4-[(Z)-(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]phenyl] benzoate
PubChem CID124544960
Molecular FormulaC24H16N2O4S
Molecular Weight428.47 g/mol
Exact Mass428.08
IUPAC Name[2-methoxy-4-[(Z)-(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]phenyl] benzoate
SMILESCOc1cc(/C=c2\sc3nc4ccccc4n3c2=O)ccc1OC(=O)c1ccccc1
InChIInChI=1S/C24H16N2O4S/c1-29-20-13-15(11-12-19(20)30-23(28)16-7-3-2-4-8-16)14-21-22(27)26-18-10-6-5-9-17(18)25-24(26)31-21/h2-14H,1H3/b21-14-
InChIKeyAHTWAAWXFRYMHI-STZFKDTASA-N
XLogP3.68
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.47
LogP ≤ 53.68
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

2-[2-methoxy-4-[(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]phenoxy]acetic acid
CID 2872244
(2E)-2-[(4-hydroxy-3-methoxyphenyl)methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
CID 668008
(2Z)-2-[(3-chloro-4-methoxyphenyl)methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
CID 847974
(2Z)-2-[(3-bromo-4-methoxyphenyl)methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
CID 1245045
(2Z)-2-[(3,4,5-trimethoxyphenyl)methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
CID 1128770
2-[[4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
CID 2869203
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
(2Z)-2-[[3-methoxy-4-(2-methyl-3-phenoxypropoxy)phenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
CID 6029121
ethyl 2-[2-methoxy-5-[(Z)-(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]phenoxy]acetate
CID 1283159
2-[[2-methoxy-4-[(Z)-(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]phenoxy]methyl]benzonitrile
CID 1281273
(2Z)-2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
CID 1102871

Frequently Asked Questions

What is the IUPAC name of [2-methoxy-4-[(Z)-(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]phenyl] benzoate?
The IUPAC name of [2-methoxy-4-[(Z)-(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]phenyl] benzoate (CID 124544960) is [2-methoxy-4-[(Z)-(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]phenyl] benzoate.
What is the SMILES notation for [2-methoxy-4-[(Z)-(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]phenyl] benzoate?
The canonical SMILES for [2-methoxy-4-[(Z)-(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]phenyl] benzoate is COc1cc(/C=c2\sc3nc4ccccc4n3c2=O)ccc1OC(=O)c1ccccc1.
What is the InChIKey of [2-methoxy-4-[(Z)-(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]phenyl] benzoate?
The InChIKey is AHTWAAWXFRYMHI-STZFKDTASA-N. The full InChI is InChI=1S/C24H16N2O4S/c1-29-20-13-15(11-12-19(20)30-23(28)16-7-3-2-4-8-16)14-21-22(27)26-18-10-6-5-9-17(18)25-24(26)31-21/h2-14H,1H3/b21-14-.
What are the key properties of [2-methoxy-4-[(Z)-(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]phenyl] benzoate?
[2-methoxy-4-[(Z)-(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]phenyl] benzoate has a molecular weight of 428.47 g/mol, XLogP of 3.68, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methoxy-4-[(Z)-(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]phenyl] benzoate is sourced from PubChem (CID 124544960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).