2-[(Z)-1-(1,3-benzothiazol-2-yl)-2-[3,5-dimethyl-4-(pyridin-2-ylmethoxy)phenyl]ethenyl]sulfanylacetic acid

C25H22N2O3S2 — CID 55665664

About 2-[(Z)-1-(1,3-benzothiazol-2-yl)-2-[3,5-dimethyl-4-(pyridin-2-ylmethoxy)phenyl]ethenyl]sulfanylacetic acid

2-[(Z)-1-(1,3-benzothiazol-2-yl)-2-[3,5-dimethyl-4-(pyridin-2-ylmethoxy)phenyl]ethenyl]sulfanylacetic acid (PubChem CID 55665664) has the molecular formula C25H22N2O3S2 and a molecular weight of 462.60 g/mol. Its IUPAC name is 2-[(Z)-1-(1,3-benzothiazol-2-yl)-2-[3,5-dimethyl-4-(pyridin-2-ylmethoxy)phenyl]ethenyl]sulfanylacetic acid.

Molecular Properties

• Compound Name: 2-[(Z)-1-(1,3-benzothiazol-2-yl)-2-[3,5-dimethyl-4-(pyridin-2-ylmethoxy)phenyl]ethenyl]sulfanylacetic acid
• PubChem CID: 55665664
• Molecular Formula: C25H22N2O3S2
• Molecular Weight: 462.60 g/mol
• Exact Mass: 462.11
• IUPAC Name: 2-[(Z)-1-(1,3-benzothiazol-2-yl)-2-[3,5-dimethyl-4-(pyridin-2-ylmethoxy)phenyl]ethenyl]sulfanylacetic acid
• SMILES: Cc1cc(/C=C(\SCC(=O)O)c2nc3ccccc3s2)cc(C)c1OCc1ccccn1
• InChI: InChI=1S/C25H22N2O3S2/c1-16-11-18(12-17(2)24(16)30-14-19-7-5-6-10-26-19)13-22(31-15-23(28)29)25-27-20-8-3-4-9-21(20)32-25/h3-13H,14-15H2,1-2H3,(H,28,29)/b22-13-
• InChIKey: BLKQNDZBYYCBAF-XKZIYDEJSA-N
• XLogP: 6.20
• TPSA: 72.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	462.60
LogP ≤ 5	6.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-1-(1,3-benzothiazol-2-yl)-2-[3,5-dimethyl-4-(pyridin-2-ylmethoxy)phenyl]ethenyl]sulfanylacetic acid?

The IUPAC name of 2-[(Z)-1-(1,3-benzothiazol-2-yl)-2-[3,5-dimethyl-4-(pyridin-2-ylmethoxy)phenyl]ethenyl]sulfanylacetic acid (CID 55665664) is 2-[(Z)-1-(1,3-benzothiazol-2-yl)-2-[3,5-dimethyl-4-(pyridin-2-ylmethoxy)phenyl]ethenyl]sulfanylacetic acid.

What is the SMILES notation for 2-[(Z)-1-(1,3-benzothiazol-2-yl)-2-[3,5-dimethyl-4-(pyridin-2-ylmethoxy)phenyl]ethenyl]sulfanylacetic acid?

The canonical SMILES for 2-[(Z)-1-(1,3-benzothiazol-2-yl)-2-[3,5-dimethyl-4-(pyridin-2-ylmethoxy)phenyl]ethenyl]sulfanylacetic acid is Cc1cc(/C=C(\SCC(=O)O)c2nc3ccccc3s2)cc(C)c1OCc1ccccn1.

What is the InChIKey of 2-[(Z)-1-(1,3-benzothiazol-2-yl)-2-[3,5-dimethyl-4-(pyridin-2-ylmethoxy)phenyl]ethenyl]sulfanylacetic acid?

The InChIKey is BLKQNDZBYYCBAF-XKZIYDEJSA-N. The full InChI is InChI=1S/C25H22N2O3S2/c1-16-11-18(12-17(2)24(16)30-14-19-7-5-6-10-26-19)13-22(31-15-23(28)29)25-27-20-8-3-4-9-21(20)32-25/h3-13H,14-15H2,1-2H3,(H,28,29)/b22-13-.

What are the key properties of 2-[(Z)-1-(1,3-benzothiazol-2-yl)-2-[3,5-dimethyl-4-(pyridin-2-ylmethoxy)phenyl]ethenyl]sulfanylacetic acid?

2-[(Z)-1-(1,3-benzothiazol-2-yl)-2-[3,5-dimethyl-4-(pyridin-2-ylmethoxy)phenyl]ethenyl]sulfanylacetic acid has a molecular weight of 462.60 g/mol, XLogP of 6.20, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(Z)-1-(1,3-benzothiazol-2-yl)-2-[3,5-dimethyl-4-(pyridin-2-ylmethoxy)phenyl]ethenyl]sulfanylacetic acid is sourced from PubChem (CID 55665664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).