[2-chloro-6-ethoxy-4-[(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]phenyl] acetate

C20H15ClN2O4S — CID 4285113

IUPAC[2-chloro-6-ethoxy-4-[(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]phenyl] acetate
SMILESCCOc1cc(C=c2sc3nc4ccccc4n3c2=O)cc(Cl)c1OC(C)=O
InChIInChI=1S/C20H15ClN2O4S/c1-3-26-16-9-12(8-13(21)18(16)27-11(2)24)10-17-19(25)23-15-7-5-4-6-14(15)22-20(23)28-17/h4-10H,3H2,1-2H3
InChIKeyVVHRTSJQRRDODN-UHFFFAOYSA-N
MW414.87 g/mol
LogP3.43
Rot. Bonds4

About [2-chloro-6-ethoxy-4-[(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]phenyl] acetate

[2-chloro-6-ethoxy-4-[(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]phenyl] acetate (PubChem CID 4285113) has the molecular formula C20H15ClN2O4S and a molecular weight of 414.87 g/mol. Its IUPAC name is [2-chloro-6-ethoxy-4-[(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]phenyl] acetate.

Molecular Properties

Compound Name[2-chloro-6-ethoxy-4-[(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]phenyl] acetate
PubChem CID4285113
Molecular FormulaC20H15ClN2O4S
Molecular Weight414.87 g/mol
Exact Mass414.04
IUPAC Name[2-chloro-6-ethoxy-4-[(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]phenyl] acetate
SMILESCCOc1cc(C=c2sc3nc4ccccc4n3c2=O)cc(Cl)c1OC(C)=O
InChIInChI=1S/C20H15ClN2O4S/c1-3-26-16-9-12(8-13(21)18(16)27-11(2)24)10-17-19(25)23-15-7-5-4-6-14(15)22-20(23)28-17/h4-10H,3H2,1-2H3
InChIKeyVVHRTSJQRRDODN-UHFFFAOYSA-N
XLogP3.43
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.87
LogP ≤ 53.43
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-chloro-6-ethoxy-4-[(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]phenoxy]acetic acid
CID 23932760
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-chloro-4-ethoxy-5-methoxyphenyl)methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
CID 46498355
(2Z)-2-[[3-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
CID 124529371
(2Z)-2-[[3-chloro-5-ethoxy-4-[2-(4-hexoxyphenoxy)ethoxy]phenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
CID 6112650
2-[2-chloro-6-methoxy-4-[(Z)-(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]phenoxy]acetic acid
CID 124604684
(2Z)-2-[(3-ethoxy-4-hydroxyphenyl)methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
CID 679752
2-[(3-ethoxy-5-iodo-4-methoxyphenyl)methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
CID 2872421
2-[[3,5-dichloro-4-(2-phenoxyethoxy)phenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
CID 2889460
2-[[4-[2-(4-bromophenoxy)ethoxy]-3-chloro-5-methoxyphenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
CID 2890317
2-[(3-ethoxy-4-methoxy-5-prop-2-enylphenyl)methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
CID 23934737
(2Z)-2-[[3-bromo-4-[(2S)-butan-2-yl]oxy-5-ethoxyphenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
CID 124631162

Frequently Asked Questions

What is the IUPAC name of [2-chloro-6-ethoxy-4-[(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]phenyl] acetate?
The IUPAC name of [2-chloro-6-ethoxy-4-[(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]phenyl] acetate (CID 4285113) is [2-chloro-6-ethoxy-4-[(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]phenyl] acetate.
What is the SMILES notation for [2-chloro-6-ethoxy-4-[(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]phenyl] acetate?
The canonical SMILES for [2-chloro-6-ethoxy-4-[(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]phenyl] acetate is CCOc1cc(C=c2sc3nc4ccccc4n3c2=O)cc(Cl)c1OC(C)=O.
What is the InChIKey of [2-chloro-6-ethoxy-4-[(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]phenyl] acetate?
The InChIKey is VVHRTSJQRRDODN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClN2O4S/c1-3-26-16-9-12(8-13(21)18(16)27-11(2)24)10-17-19(25)23-15-7-5-4-6-14(15)22-20(23)28-17/h4-10H,3H2,1-2H3.
What are the key properties of [2-chloro-6-ethoxy-4-[(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]phenyl] acetate?
[2-chloro-6-ethoxy-4-[(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]phenyl] acetate has a molecular weight of 414.87 g/mol, XLogP of 3.43, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-chloro-6-ethoxy-4-[(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]phenyl] acetate is sourced from PubChem (CID 4285113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).