2-[2-chloro-6-ethoxy-4-[(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]phenoxy]acetic acid

C20H15ClN2O5S — CID 23932760

IUPAC2-[2-chloro-6-ethoxy-4-[(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]phenoxy]acetic acid
SMILESCCOc1cc(C=c2sc3nc4ccccc4n3c2=O)cc(Cl)c1OCC(=O)O
InChIInChI=1S/C20H15ClN2O5S/c1-2-27-15-8-11(7-12(21)18(15)28-10-17(24)25)9-16-19(26)23-14-6-4-3-5-13(14)22-20(23)29-16/h3-9H,2,10H2,1H3,(H,24,25)
InChIKeyDKCJFYNOYZAPDM-UHFFFAOYSA-N
MW430.87 g/mol
LogP2.97
Rot. Bonds6

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

2-[2-chloro-6-ethoxy-4-[(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]phenoxy]acetic acid (PubChem CID 23932760) has the molecular formula C20H15ClN2O5S and a molecular weight of 430.87 g/mol. Its IUPAC name is 2-[2-chloro-6-ethoxy-4-[(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-chloro-6-ethoxy-4-[(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]phenoxy]acetic acid
PubChem CID23932760
Molecular FormulaC20H15ClN2O5S
Molecular Weight430.87 g/mol
Exact Mass430.04
IUPAC Name2-[2-chloro-6-ethoxy-4-[(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]phenoxy]acetic acid
SMILESCCOc1cc(C=c2sc3nc4ccccc4n3c2=O)cc(Cl)c1OCC(=O)O
InChIInChI=1S/C20H15ClN2O5S/c1-2-27-15-8-11(7-12(21)18(15)28-10-17(24)25)9-16-19(26)23-14-6-4-3-5-13(14)22-20(23)29-16/h3-9H,2,10H2,1H3,(H,24,25)
InChIKeyDKCJFYNOYZAPDM-UHFFFAOYSA-N
XLogP2.97
TPSA90.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.87
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[2-chloro-6-ethoxy-4-[(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]phenoxy]acetic acid?
The IUPAC name of 2-[2-chloro-6-ethoxy-4-[(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]phenoxy]acetic acid (CID 23932760) is 2-[2-chloro-6-ethoxy-4-[(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[2-chloro-6-ethoxy-4-[(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]phenoxy]acetic acid?
The canonical SMILES for 2-[2-chloro-6-ethoxy-4-[(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]phenoxy]acetic acid is CCOc1cc(C=c2sc3nc4ccccc4n3c2=O)cc(Cl)c1OCC(=O)O.
What is the InChIKey of 2-[2-chloro-6-ethoxy-4-[(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]phenoxy]acetic acid?
The InChIKey is DKCJFYNOYZAPDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClN2O5S/c1-2-27-15-8-11(7-12(21)18(15)28-10-17(24)25)9-16-19(26)23-14-6-4-3-5-13(14)22-20(23)29-16/h3-9H,2,10H2,1H3,(H,24,25).
What are the key properties of 2-[2-chloro-6-ethoxy-4-[(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]phenoxy]acetic acid?
2-[2-chloro-6-ethoxy-4-[(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]phenoxy]acetic acid has a molecular weight of 430.87 g/mol, XLogP of 2.97, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-chloro-6-ethoxy-4-[(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]phenoxy]acetic acid is sourced from PubChem (CID 23932760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).