2-[(3-ethoxy-5-iodo-4-methoxyphenyl)methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one

C19H15IN2O3S — CID 2872421

IUPAC2-[(3-ethoxy-5-iodo-4-methoxyphenyl)methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
SMILESCCOc1cc(C=c2sc3nc4ccccc4n3c2=O)cc(I)c1OC
InChIInChI=1S/C19H15IN2O3S/c1-3-25-15-9-11(8-12(20)17(15)24-2)10-16-18(23)22-14-7-5-4-6-13(14)21-19(22)26-16/h4-10H,3H2,1-2H3
InChIKeyDIKYNINFRWNFHY-UHFFFAOYSA-N
MW478.31 g/mol
LogP3.47
Rot. Bonds4

About 2-[(3-ethoxy-5-iodo-4-methoxyphenyl)methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one

2-[(3-ethoxy-5-iodo-4-methoxyphenyl)methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one (PubChem CID 2872421) has the molecular formula C19H15IN2O3S and a molecular weight of 478.31 g/mol. Its IUPAC name is 2-[(3-ethoxy-5-iodo-4-methoxyphenyl)methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one.

Molecular Properties

Compound Name2-[(3-ethoxy-5-iodo-4-methoxyphenyl)methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
PubChem CID2872421
Molecular FormulaC19H15IN2O3S
Molecular Weight478.31 g/mol
Exact Mass477.98
IUPAC Name2-[(3-ethoxy-5-iodo-4-methoxyphenyl)methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
SMILESCCOc1cc(C=c2sc3nc4ccccc4n3c2=O)cc(I)c1OC
InChIInChI=1S/C19H15IN2O3S/c1-3-25-15-9-11(8-12(20)17(15)24-2)10-16-18(23)22-14-7-5-4-6-13(14)21-19(22)26-16/h4-10H,3H2,1-2H3
InChIKeyDIKYNINFRWNFHY-UHFFFAOYSA-N
XLogP3.47
TPSA52.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.31
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

(2E)-2-[(4-ethoxy-3-iodo-5-methoxyphenyl)methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
CID 5441543
2-[(4-butan-2-yloxy-3-ethoxy-5-iodophenyl)methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
CID 23770224
2-[(3-ethoxy-4-methoxy-5-prop-2-enylphenyl)methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
CID 23934737
(2Z)-2-[(3,4,5-trimethoxyphenyl)methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
CID 1128770
(2Z)-2-[(3-chloro-4-ethoxy-5-methoxyphenyl)methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
CID 46498355
(2Z)-2-[(3-ethoxy-4-hydroxyphenyl)methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
CID 679752
[2-chloro-6-ethoxy-4-[(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]phenyl] acetate
CID 4285113
(2Z)-2-[[3-bromo-4-[(2S)-butan-2-yl]oxy-5-ethoxyphenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
CID 124631162
(2E)-2-[[4-[(2,4-dichlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
CID 5286989
2-[[3-ethoxy-4-[2-(4-methoxyphenoxy)ethoxy]phenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
CID 3769452
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

Frequently Asked Questions

What is the IUPAC name of 2-[(3-ethoxy-5-iodo-4-methoxyphenyl)methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one?
The IUPAC name of 2-[(3-ethoxy-5-iodo-4-methoxyphenyl)methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one (CID 2872421) is 2-[(3-ethoxy-5-iodo-4-methoxyphenyl)methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one.
What is the SMILES notation for 2-[(3-ethoxy-5-iodo-4-methoxyphenyl)methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one?
The canonical SMILES for 2-[(3-ethoxy-5-iodo-4-methoxyphenyl)methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one is CCOc1cc(C=c2sc3nc4ccccc4n3c2=O)cc(I)c1OC.
What is the InChIKey of 2-[(3-ethoxy-5-iodo-4-methoxyphenyl)methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one?
The InChIKey is DIKYNINFRWNFHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15IN2O3S/c1-3-25-15-9-11(8-12(20)17(15)24-2)10-16-18(23)22-14-7-5-4-6-13(14)21-19(22)26-16/h4-10H,3H2,1-2H3.
What are the key properties of 2-[(3-ethoxy-5-iodo-4-methoxyphenyl)methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one?
2-[(3-ethoxy-5-iodo-4-methoxyphenyl)methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one has a molecular weight of 478.31 g/mol, XLogP of 3.47, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-ethoxy-5-iodo-4-methoxyphenyl)methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one is sourced from PubChem (CID 2872421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).