(Z)-2-(1,3-benzothiazol-2-yl)-4-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]-3-hydroxypent-2-enenitrile

C18H11Cl2N5OS2 — CID 135979062

About (Z)-2-(1,3-benzothiazol-2-yl)-4-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]-3-hydroxypent-2-enenitrile

(Z)-2-(1,3-benzothiazol-2-yl)-4-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]-3-hydroxypent-2-enenitrile (PubChem CID 135979062) has the molecular formula C18H11Cl2N5OS2 and a molecular weight of 448.36 g/mol. Its IUPAC name is (Z)-2-(1,3-benzothiazol-2-yl)-4-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]-3-hydroxypent-2-enenitrile.

Molecular Properties

• Compound Name: (Z)-2-(1,3-benzothiazol-2-yl)-4-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]-3-hydroxypent-2-enenitrile
• PubChem CID: 135979062
• Molecular Formula: C18H11Cl2N5OS2
• Molecular Weight: 448.36 g/mol
• Exact Mass: 446.98
• IUPAC Name: (Z)-2-(1,3-benzothiazol-2-yl)-4-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]-3-hydroxypent-2-enenitrile
• SMILES: CC(Sc1nnc2c(Cl)cc(Cl)cn12)/C(O)=C(\C#N)c1nc2ccccc2s1
• InChI: InChI=1S/C18H11Cl2N5OS2/c1-9(27-18-24-23-16-12(20)6-10(19)8-25(16)18)15(26)11(7-21)17-22-13-4-2-3-5-14(13)28-17/h2-6,8-9,26H,1H3/b15-11-
• InChIKey: NMXRWRQYPWRLMJ-PTNGSMBKSA-N
• XLogP: 5.62
• TPSA: 87.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	448.36
LogP ≤ 5	5.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (Z)-2-(1,3-benzothiazol-2-yl)-4-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]-3-hydroxypent-2-enenitrile?

The IUPAC name of (Z)-2-(1,3-benzothiazol-2-yl)-4-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]-3-hydroxypent-2-enenitrile (CID 135979062) is (Z)-2-(1,3-benzothiazol-2-yl)-4-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]-3-hydroxypent-2-enenitrile.

What is the SMILES notation for (Z)-2-(1,3-benzothiazol-2-yl)-4-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]-3-hydroxypent-2-enenitrile?

The canonical SMILES for (Z)-2-(1,3-benzothiazol-2-yl)-4-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]-3-hydroxypent-2-enenitrile is CC(Sc1nnc2c(Cl)cc(Cl)cn12)/C(O)=C(\C#N)c1nc2ccccc2s1.

What is the InChIKey of (Z)-2-(1,3-benzothiazol-2-yl)-4-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]-3-hydroxypent-2-enenitrile?

The InChIKey is NMXRWRQYPWRLMJ-PTNGSMBKSA-N. The full InChI is InChI=1S/C18H11Cl2N5OS2/c1-9(27-18-24-23-16-12(20)6-10(19)8-25(16)18)15(26)11(7-21)17-22-13-4-2-3-5-14(13)28-17/h2-6,8-9,26H,1H3/b15-11-.

What are the key properties of (Z)-2-(1,3-benzothiazol-2-yl)-4-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]-3-hydroxypent-2-enenitrile?

(Z)-2-(1,3-benzothiazol-2-yl)-4-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]-3-hydroxypent-2-enenitrile has a molecular weight of 448.36 g/mol, XLogP of 5.62, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-2-(1,3-benzothiazol-2-yl)-4-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]-3-hydroxypent-2-enenitrile is sourced from PubChem (CID 135979062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).