(2E)-2-[[4-[(6-chloro-1,3-benzodioxol-5-yl)methoxy]-3-ethoxyphenyl]methylidene]-5,6-dimethyl-[1,3]thiazolo[3,2-a]benzimidazol-1-one

C28H23ClN2O5S — CID 11839112

IUPAC(2E)-2-[[4-[(6-chloro-1,3-benzodioxol-5-yl)methoxy]-3-ethoxyphenyl]methylidene]-5,6-dimethyl-[1,3]thiazolo[3,2-a]benzimidazol-1-one
SMILESCCOc1cc(/C=c2/sc3nc4c(C)c(C)ccc4n3c2=O)ccc1OCc1cc2c(cc1Cl)OCO2
InChIInChI=1S/C28H23ClN2O5S/c1-4-33-22-9-17(6-8-21(22)34-13-18-11-23-24(12-19(18)29)36-14-35-23)10-25-27(32)31-20-7-5-15(2)16(3)26(20)30-28(31)37-25/h5-12H,4,13-14H2,1-3H3/b25-10+
InChIKeyRVKSBPZDQCFFJM-KIBLKLHPSA-N
MW535.02 g/mol
LogP5.43
Rot. Bonds6

About (2E)-2-[[4-[(6-chloro-1,3-benzodioxol-5-yl)methoxy]-3-ethoxyphenyl]methylidene]-5,6-dimethyl-[1,3]thiazolo[3,2-a]benzimidazol-1-one

(2E)-2-[[4-[(6-chloro-1,3-benzodioxol-5-yl)methoxy]-3-ethoxyphenyl]methylidene]-5,6-dimethyl-[1,3]thiazolo[3,2-a]benzimidazol-1-one (PubChem CID 11839112) has the molecular formula C28H23ClN2O5S and a molecular weight of 535.02 g/mol. Its IUPAC name is (2E)-2-[[4-[(6-chloro-1,3-benzodioxol-5-yl)methoxy]-3-ethoxyphenyl]methylidene]-5,6-dimethyl-[1,3]thiazolo[3,2-a]benzimidazol-1-one.

Molecular Properties

Compound Name(2E)-2-[[4-[(6-chloro-1,3-benzodioxol-5-yl)methoxy]-3-ethoxyphenyl]methylidene]-5,6-dimethyl-[1,3]thiazolo[3,2-a]benzimidazol-1-one
PubChem CID11839112
Molecular FormulaC28H23ClN2O5S
Molecular Weight535.02 g/mol
Exact Mass534.10
IUPAC Name(2E)-2-[[4-[(6-chloro-1,3-benzodioxol-5-yl)methoxy]-3-ethoxyphenyl]methylidene]-5,6-dimethyl-[1,3]thiazolo[3,2-a]benzimidazol-1-one
SMILESCCOc1cc(/C=c2/sc3nc4c(C)c(C)ccc4n3c2=O)ccc1OCc1cc2c(cc1Cl)OCO2
InChIInChI=1S/C28H23ClN2O5S/c1-4-33-22-9-17(6-8-21(22)34-13-18-11-23-24(12-19(18)29)36-14-35-23)10-25-27(32)31-20-7-5-15(2)16(3)26(20)30-28(31)37-25/h5-12H,4,13-14H2,1-3H3/b25-10+
InChIKeyRVKSBPZDQCFFJM-KIBLKLHPSA-N
XLogP5.43
TPSA71.29 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.02
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze (2E)-2-[[4-[(6-chloro-1,3-benzodioxol-5-yl)methoxy]-3-ethoxyphenyl]methylidene]-5,6-dimethyl-[1,3]thiazolo[3,2-a]benzimidazol-1-one with MolForge

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Related Compounds

(2Z)-2-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-5,6-dimethyl-[1,3]thiazolo[3,2-a]benzimidazol-1-one
CID 2276573
(2Z)-2-[[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-6,7-dimethyl-[1,3]thiazolo[3,2-a]benzimidazol-1-one
CID 6178493
(2E)-2-[(4-fluorophenyl)methylidene]-5,6-dimethyl-[1,3]thiazolo[3,2-a]benzimidazol-1-one
CID 2055355
(2Z)-2-[(6-ethoxy-1,3-benzodioxol-5-yl)methylidene]-6,7-dimethyl-[1,3]thiazolo[3,2-a]benzimidazol-1-one
CID 126395019
2-[[4-[3-(2,5-dimethylphenoxy)propoxy]-3-ethoxyphenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
CID 3772717
(2Z)-2-[[3-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
CID 124529371
2-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
CID 23988400
(2Z)-2-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
CID 124585989
(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
2-[(3-ethoxy-4-pentoxyphenyl)methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
CID 3701402
N-(1,3-benzodioxol-5-yl)-2-[(5E)-5-[[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126172570
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 (2E)-2-[[4-[(6-chloro-1,3-benzodioxol-5-yl)methoxy]-3-ethoxyphenyl]methylidene]-5,6-dimethyl-[1,3]thiazolo[3,2-a]benzimidazol-1-one?
The IUPAC name of (2E)-2-[[4-[(6-chloro-1,3-benzodioxol-5-yl)methoxy]-3-ethoxyphenyl]methylidene]-5,6-dimethyl-[1,3]thiazolo[3,2-a]benzimidazol-1-one (CID 11839112) is (2E)-2-[[4-[(6-chloro-1,3-benzodioxol-5-yl)methoxy]-3-ethoxyphenyl]methylidene]-5,6-dimethyl-[1,3]thiazolo[3,2-a]benzimidazol-1-one.
What is the SMILES notation for (2E)-2-[[4-[(6-chloro-1,3-benzodioxol-5-yl)methoxy]-3-ethoxyphenyl]methylidene]-5,6-dimethyl-[1,3]thiazolo[3,2-a]benzimidazol-1-one?
The canonical SMILES for (2E)-2-[[4-[(6-chloro-1,3-benzodioxol-5-yl)methoxy]-3-ethoxyphenyl]methylidene]-5,6-dimethyl-[1,3]thiazolo[3,2-a]benzimidazol-1-one is CCOc1cc(/C=c2/sc3nc4c(C)c(C)ccc4n3c2=O)ccc1OCc1cc2c(cc1Cl)OCO2.
What is the InChIKey of (2E)-2-[[4-[(6-chloro-1,3-benzodioxol-5-yl)methoxy]-3-ethoxyphenyl]methylidene]-5,6-dimethyl-[1,3]thiazolo[3,2-a]benzimidazol-1-one?
The InChIKey is RVKSBPZDQCFFJM-KIBLKLHPSA-N. The full InChI is InChI=1S/C28H23ClN2O5S/c1-4-33-22-9-17(6-8-21(22)34-13-18-11-23-24(12-19(18)29)36-14-35-23)10-25-27(32)31-20-7-5-15(2)16(3)26(20)30-28(31)37-25/h5-12H,4,13-14H2,1-3H3/b25-10+.
What are the key properties of (2E)-2-[[4-[(6-chloro-1,3-benzodioxol-5-yl)methoxy]-3-ethoxyphenyl]methylidene]-5,6-dimethyl-[1,3]thiazolo[3,2-a]benzimidazol-1-one?
(2E)-2-[[4-[(6-chloro-1,3-benzodioxol-5-yl)methoxy]-3-ethoxyphenyl]methylidene]-5,6-dimethyl-[1,3]thiazolo[3,2-a]benzimidazol-1-one has a molecular weight of 535.02 g/mol, XLogP of 5.43, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[[4-[(6-chloro-1,3-benzodioxol-5-yl)methoxy]-3-ethoxyphenyl]methylidene]-5,6-dimethyl-[1,3]thiazolo[3,2-a]benzimidazol-1-one is sourced from PubChem (CID 11839112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).