(2Z)-2-[(3-chloro-4-ethoxy-5-methoxyphenyl)methylidene]-6,7-dimethyl-[1,3]thiazolo[3,2-a]benzimidazol-1-one

C21H19ClN2O3S — CID 126398778

IUPAC(2Z)-2-[(3-chloro-4-ethoxy-5-methoxyphenyl)methylidene]-6,7-dimethyl-[1,3]thiazolo[3,2-a]benzimidazol-1-one
SMILESCCOc1c(Cl)cc(/C=c2\sc3nc4cc(C)c(C)cc4n3c2=O)cc1OC
InChIInChI=1S/C21H19ClN2O3S/c1-5-27-19-14(22)8-13(9-17(19)26-4)10-18-20(25)24-16-7-12(3)11(2)6-15(16)23-21(24)28-18/h6-10H,5H2,1-4H3/b18-10-
InChIKeyXLAUZVQLBLHVIR-ZDLGFXPLSA-N
MW414.91 g/mol
LogP4.13
Rot. Bonds4

About (2Z)-2-[(3-chloro-4-ethoxy-5-methoxyphenyl)methylidene]-6,7-dimethyl-[1,3]thiazolo[3,2-a]benzimidazol-1-one

(2Z)-2-[(3-chloro-4-ethoxy-5-methoxyphenyl)methylidene]-6,7-dimethyl-[1,3]thiazolo[3,2-a]benzimidazol-1-one (PubChem CID 126398778) has the molecular formula C21H19ClN2O3S and a molecular weight of 414.91 g/mol. Its IUPAC name is (2Z)-2-[(3-chloro-4-ethoxy-5-methoxyphenyl)methylidene]-6,7-dimethyl-[1,3]thiazolo[3,2-a]benzimidazol-1-one.

Molecular Properties

Compound Name(2Z)-2-[(3-chloro-4-ethoxy-5-methoxyphenyl)methylidene]-6,7-dimethyl-[1,3]thiazolo[3,2-a]benzimidazol-1-one
PubChem CID126398778
Molecular FormulaC21H19ClN2O3S
Molecular Weight414.91 g/mol
Exact Mass414.08
IUPAC Name(2Z)-2-[(3-chloro-4-ethoxy-5-methoxyphenyl)methylidene]-6,7-dimethyl-[1,3]thiazolo[3,2-a]benzimidazol-1-one
SMILESCCOc1c(Cl)cc(/C=c2\sc3nc4cc(C)c(C)cc4n3c2=O)cc1OC
InChIInChI=1S/C21H19ClN2O3S/c1-5-27-19-14(22)8-13(9-17(19)26-4)10-18-20(25)24-16-7-12(3)11(2)6-15(16)23-21(24)28-18/h6-10H,5H2,1-4H3/b18-10-
InChIKeyXLAUZVQLBLHVIR-ZDLGFXPLSA-N
XLogP4.13
TPSA52.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.91
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(2Z)-2-[(3-chloro-4-ethoxy-5-methoxyphenyl)methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
CID 46498355
(2Z)-2-[[3-chloro-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-6,7-dimethyl-[1,3]thiazolo[3,2-a]benzimidazol-1-one
CID 126397356
[4-[(6,7-dimethyl-1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]-2,6-dimethoxyphenyl] acetate
CID 1239096
2-[[3-chloro-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
CID 3326145
(2E)-2-[(3,4-dimethoxyphenyl)methylidene]-6,7-dimethyl-[1,3]thiazolo[3,2-a]benzimidazol-1-one
CID 2256910
2-[2-chloro-6-methoxy-4-[(Z)-(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]phenoxy]acetic acid
CID 124604684
ethyl 2-[2-chloro-6-ethoxy-4-[(Z)-(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]phenoxy]acetate
CID 124603650
(2Z)-2-[(3-methoxy-4-prop-2-ynoxyphenyl)methylidene]-6,7-dimethyl-[1,3]thiazolo[3,2-a]benzimidazol-1-one
CID 126395641
(2E)-2-[(4-ethoxy-3-iodo-5-methoxyphenyl)methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
CID 5441543
2-[2-chloro-6-ethoxy-4-[(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]phenoxy]acetic acid
CID 23932760
2-[[4-[2-(4-bromophenoxy)ethoxy]-3-chloro-5-methoxyphenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
CID 2890317
(2Z)-2-[[4-[(2S)-butan-2-yl]oxy-3-methoxyphenyl]methylidene]-6,7-dimethyl-[1,3]thiazolo[3,2-a]benzimidazol-1-one
CID 126398149

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[(3-chloro-4-ethoxy-5-methoxyphenyl)methylidene]-6,7-dimethyl-[1,3]thiazolo[3,2-a]benzimidazol-1-one?
The IUPAC name of (2Z)-2-[(3-chloro-4-ethoxy-5-methoxyphenyl)methylidene]-6,7-dimethyl-[1,3]thiazolo[3,2-a]benzimidazol-1-one (CID 126398778) is (2Z)-2-[(3-chloro-4-ethoxy-5-methoxyphenyl)methylidene]-6,7-dimethyl-[1,3]thiazolo[3,2-a]benzimidazol-1-one.
What is the SMILES notation for (2Z)-2-[(3-chloro-4-ethoxy-5-methoxyphenyl)methylidene]-6,7-dimethyl-[1,3]thiazolo[3,2-a]benzimidazol-1-one?
The canonical SMILES for (2Z)-2-[(3-chloro-4-ethoxy-5-methoxyphenyl)methylidene]-6,7-dimethyl-[1,3]thiazolo[3,2-a]benzimidazol-1-one is CCOc1c(Cl)cc(/C=c2\sc3nc4cc(C)c(C)cc4n3c2=O)cc1OC.
What is the InChIKey of (2Z)-2-[(3-chloro-4-ethoxy-5-methoxyphenyl)methylidene]-6,7-dimethyl-[1,3]thiazolo[3,2-a]benzimidazol-1-one?
The InChIKey is XLAUZVQLBLHVIR-ZDLGFXPLSA-N. The full InChI is InChI=1S/C21H19ClN2O3S/c1-5-27-19-14(22)8-13(9-17(19)26-4)10-18-20(25)24-16-7-12(3)11(2)6-15(16)23-21(24)28-18/h6-10H,5H2,1-4H3/b18-10-.
What are the key properties of (2Z)-2-[(3-chloro-4-ethoxy-5-methoxyphenyl)methylidene]-6,7-dimethyl-[1,3]thiazolo[3,2-a]benzimidazol-1-one?
(2Z)-2-[(3-chloro-4-ethoxy-5-methoxyphenyl)methylidene]-6,7-dimethyl-[1,3]thiazolo[3,2-a]benzimidazol-1-one has a molecular weight of 414.91 g/mol, XLogP of 4.13, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[(3-chloro-4-ethoxy-5-methoxyphenyl)methylidene]-6,7-dimethyl-[1,3]thiazolo[3,2-a]benzimidazol-1-one is sourced from PubChem (CID 126398778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).