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

C19H13ClN2O5S — CID 124604684

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

2-[2-chloro-6-methoxy-4-[(Z)-(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]phenoxy]acetic acid (PubChem CID 124604684) has the molecular formula C19H13ClN2O5S and a molecular weight of 416.84 g/mol. Its IUPAC name is 2-[2-chloro-6-methoxy-4-[(Z)-(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]phenoxy]acetic acid.

Molecular Properties

• Compound Name: 2-[2-chloro-6-methoxy-4-[(Z)-(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]phenoxy]acetic acid
• PubChem CID: 124604684
• Molecular Formula: C19H13ClN2O5S
• Molecular Weight: 416.84 g/mol
• Exact Mass: 416.02
• IUPAC Name: 2-[2-chloro-6-methoxy-4-[(Z)-(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]phenoxy]acetic acid
• SMILES: COc1cc(/C=c2\sc3nc4ccccc4n3c2=O)cc(Cl)c1OCC(=O)O
• InChI: InChI=1S/C19H13ClN2O5S/c1-26-14-7-10(6-11(20)17(14)27-9-16(23)24)8-15-18(25)22-13-5-3-2-4-12(13)21-19(22)28-15/h2-8H,9H2,1H3,(H,23,24)/b15-8-
• InChIKey: LTSWPTIZMRWIBU-NVNXTCNLSA-N
• XLogP: 2.58
• TPSA: 90.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	416.84
LogP ≤ 5	2.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[2-chloro-6-methoxy-4-[(Z)-(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]phenoxy]acetic acid?

The IUPAC name of 2-[2-chloro-6-methoxy-4-[(Z)-(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]phenoxy]acetic acid (CID 124604684) is 2-[2-chloro-6-methoxy-4-[(Z)-(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-methoxy-4-[(Z)-(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]phenoxy]acetic acid?

The canonical SMILES for 2-[2-chloro-6-methoxy-4-[(Z)-(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]phenoxy]acetic acid is COc1cc(/C=c2\sc3nc4ccccc4n3c2=O)cc(Cl)c1OCC(=O)O.

What is the InChIKey of 2-[2-chloro-6-methoxy-4-[(Z)-(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]phenoxy]acetic acid?

The InChIKey is LTSWPTIZMRWIBU-NVNXTCNLSA-N. The full InChI is InChI=1S/C19H13ClN2O5S/c1-26-14-7-10(6-11(20)17(14)27-9-16(23)24)8-15-18(25)22-13-5-3-2-4-12(13)21-19(22)28-15/h2-8H,9H2,1H3,(H,23,24)/b15-8-.

What are the key properties of 2-[2-chloro-6-methoxy-4-[(Z)-(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]phenoxy]acetic acid?

2-[2-chloro-6-methoxy-4-[(Z)-(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]phenoxy]acetic acid has a molecular weight of 416.84 g/mol, XLogP of 2.58, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-chloro-6-methoxy-4-[(Z)-(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]phenoxy]acetic acid is sourced from PubChem (CID 124604684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).