1-[6-chloro-2-[4-[(E)-2-chloroethenyl]-5-[(Z)-prop-1-enyl]-1,3-thiazol-2-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-4-yl]ethanone

C21H19Cl2N3OS — CID 156647594

About 1-[6-chloro-2-[4-[(E)-2-chloroethenyl]-5-[(Z)-prop-1-enyl]-1,3-thiazol-2-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-4-yl]ethanone

1-[6-chloro-2-[4-[(E)-2-chloroethenyl]-5-[(Z)-prop-1-enyl]-1,3-thiazol-2-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-4-yl]ethanone (PubChem CID 156647594) has the molecular formula C21H19Cl2N3OS and a molecular weight of 432.38 g/mol. Its IUPAC name is 1-[6-chloro-2-[4-[(E)-2-chloroethenyl]-5-[(Z)-prop-1-enyl]-1,3-thiazol-2-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-4-yl]ethanone.

Molecular Properties

• Compound Name: 1-[6-chloro-2-[4-[(E)-2-chloroethenyl]-5-[(Z)-prop-1-enyl]-1,3-thiazol-2-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-4-yl]ethanone
• PubChem CID: 156647594
• Molecular Formula: C21H19Cl2N3OS
• Molecular Weight: 432.38 g/mol
• Exact Mass: 431.06
• IUPAC Name: 1-[6-chloro-2-[4-[(E)-2-chloroethenyl]-5-[(Z)-prop-1-enyl]-1,3-thiazol-2-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-4-yl]ethanone
• SMILES: C/C=C\c1sc(N2Cc3[nH]c4ccc(Cl)cc4c3C(C(C)=O)C2)nc1/C=C/Cl
• InChI: InChI=1S/C21H19Cl2N3OS/c1-3-4-19-17(7-8-22)25-21(28-19)26-10-15(12(2)27)20-14-9-13(23)5-6-16(14)24-18(20)11-26/h3-9,15,24H,10-11H2,1-2H3/b4-3-,8-7+
• InChIKey: JZUXRSFIHGWRTC-ODYTWBPASA-N
• XLogP: 6.21
• TPSA: 48.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	432.38
LogP ≤ 5	6.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[6-chloro-2-[4-[(E)-2-chloroethenyl]-5-[(Z)-prop-1-enyl]-1,3-thiazol-2-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-4-yl]ethanone?

The IUPAC name of 1-[6-chloro-2-[4-[(E)-2-chloroethenyl]-5-[(Z)-prop-1-enyl]-1,3-thiazol-2-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-4-yl]ethanone (CID 156647594) is 1-[6-chloro-2-[4-[(E)-2-chloroethenyl]-5-[(Z)-prop-1-enyl]-1,3-thiazol-2-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-4-yl]ethanone.

What is the SMILES notation for 1-[6-chloro-2-[4-[(E)-2-chloroethenyl]-5-[(Z)-prop-1-enyl]-1,3-thiazol-2-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-4-yl]ethanone?

The canonical SMILES for 1-[6-chloro-2-[4-[(E)-2-chloroethenyl]-5-[(Z)-prop-1-enyl]-1,3-thiazol-2-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-4-yl]ethanone is C/C=C\c1sc(N2Cc3[nH]c4ccc(Cl)cc4c3C(C(C)=O)C2)nc1/C=C/Cl.

What is the InChIKey of 1-[6-chloro-2-[4-[(E)-2-chloroethenyl]-5-[(Z)-prop-1-enyl]-1,3-thiazol-2-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-4-yl]ethanone?

The InChIKey is JZUXRSFIHGWRTC-ODYTWBPASA-N. The full InChI is InChI=1S/C21H19Cl2N3OS/c1-3-4-19-17(7-8-22)25-21(28-19)26-10-15(12(2)27)20-14-9-13(23)5-6-16(14)24-18(20)11-26/h3-9,15,24H,10-11H2,1-2H3/b4-3-,8-7+.

What are the key properties of 1-[6-chloro-2-[4-[(E)-2-chloroethenyl]-5-[(Z)-prop-1-enyl]-1,3-thiazol-2-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-4-yl]ethanone?

1-[6-chloro-2-[4-[(E)-2-chloroethenyl]-5-[(Z)-prop-1-enyl]-1,3-thiazol-2-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-4-yl]ethanone has a molecular weight of 432.38 g/mol, XLogP of 6.21, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-chloro-2-[4-[(E)-2-chloroethenyl]-5-[(Z)-prop-1-enyl]-1,3-thiazol-2-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-4-yl]ethanone is sourced from PubChem (CID 156647594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).