2-[3-(5-chloro-3,3-dimethyl-1-propylindol-2-ylidene)prop-1-enyl]-3-ethyl-4,5-dihydro-1,3-thiazol-3-ium

C21H28ClN2S+ — CID 76689810

About 2-[3-(5-chloro-3,3-dimethyl-1-propylindol-2-ylidene)prop-1-enyl]-3-ethyl-4,5-dihydro-1,3-thiazol-3-ium

2-[3-(5-chloro-3,3-dimethyl-1-propylindol-2-ylidene)prop-1-enyl]-3-ethyl-4,5-dihydro-1,3-thiazol-3-ium (PubChem CID 76689810) has the molecular formula C21H28ClN2S+ and a molecular weight of 375.99 g/mol. Its IUPAC name is 2-[3-(5-chloro-3,3-dimethyl-1-propylindol-2-ylidene)prop-1-enyl]-3-ethyl-4,5-dihydro-1,3-thiazol-3-ium.

Molecular Properties

• Compound Name: 2-[3-(5-chloro-3,3-dimethyl-1-propylindol-2-ylidene)prop-1-enyl]-3-ethyl-4,5-dihydro-1,3-thiazol-3-ium
• PubChem CID: 76689810
• Molecular Formula: C21H28ClN2S+
• Molecular Weight: 375.99 g/mol
• Exact Mass: 375.17
• IUPAC Name: 2-[3-(5-chloro-3,3-dimethyl-1-propylindol-2-ylidene)prop-1-enyl]-3-ethyl-4,5-dihydro-1,3-thiazol-3-ium
• SMILES: CCCN1C(=CC=CC2=[N+](CC)CCS2)C(C)(C)c2cc(Cl)ccc21
• InChI: InChI=1S/C21H28ClN2S/c1-5-12-24-18-11-10-16(22)15-17(18)21(3,4)19(24)8-7-9-20-23(6-2)13-14-25-20/h7-11,15H,5-6,12-14H2,1-4H3/q+1
• InChIKey: VPXNASLGTTXRDO-UHFFFAOYSA-N
• XLogP: 5.47
• TPSA: 6.25 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	375.99
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-(5-chloro-3,3-dimethyl-1-propylindol-2-ylidene)prop-1-enyl]-3-ethyl-4,5-dihydro-1,3-thiazol-3-ium?

The IUPAC name of 2-[3-(5-chloro-3,3-dimethyl-1-propylindol-2-ylidene)prop-1-enyl]-3-ethyl-4,5-dihydro-1,3-thiazol-3-ium (CID 76689810) is 2-[3-(5-chloro-3,3-dimethyl-1-propylindol-2-ylidene)prop-1-enyl]-3-ethyl-4,5-dihydro-1,3-thiazol-3-ium.

What is the SMILES notation for 2-[3-(5-chloro-3,3-dimethyl-1-propylindol-2-ylidene)prop-1-enyl]-3-ethyl-4,5-dihydro-1,3-thiazol-3-ium?

The canonical SMILES for 2-[3-(5-chloro-3,3-dimethyl-1-propylindol-2-ylidene)prop-1-enyl]-3-ethyl-4,5-dihydro-1,3-thiazol-3-ium is CCCN1C(=CC=CC2=[N+](CC)CCS2)C(C)(C)c2cc(Cl)ccc21.

What is the InChIKey of 2-[3-(5-chloro-3,3-dimethyl-1-propylindol-2-ylidene)prop-1-enyl]-3-ethyl-4,5-dihydro-1,3-thiazol-3-ium?

The InChIKey is VPXNASLGTTXRDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28ClN2S/c1-5-12-24-18-11-10-16(22)15-17(18)21(3,4)19(24)8-7-9-20-23(6-2)13-14-25-20/h7-11,15H,5-6,12-14H2,1-4H3/q+1.

What are the key properties of 2-[3-(5-chloro-3,3-dimethyl-1-propylindol-2-ylidene)prop-1-enyl]-3-ethyl-4,5-dihydro-1,3-thiazol-3-ium?

2-[3-(5-chloro-3,3-dimethyl-1-propylindol-2-ylidene)prop-1-enyl]-3-ethyl-4,5-dihydro-1,3-thiazol-3-ium has a molecular weight of 375.99 g/mol, XLogP of 5.47, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(5-chloro-3,3-dimethyl-1-propylindol-2-ylidene)prop-1-enyl]-3-ethyl-4,5-dihydro-1,3-thiazol-3-ium is sourced from PubChem (CID 76689810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).