3-[(9-ethylcarbazol-3-yl)amino]-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile

C27H22N4OS — CID 3692317

About 3-[(9-ethylcarbazol-3-yl)amino]-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile

3-[(9-ethylcarbazol-3-yl)amino]-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile (PubChem CID 3692317) has the molecular formula C27H22N4OS and a molecular weight of 450.57 g/mol. Its IUPAC name is 3-[(9-ethylcarbazol-3-yl)amino]-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile.

Molecular Properties

• Compound Name: 3-[(9-ethylcarbazol-3-yl)amino]-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
• PubChem CID: 3692317
• Molecular Formula: C27H22N4OS
• Molecular Weight: 450.57 g/mol
• Exact Mass: 450.15
• IUPAC Name: 3-[(9-ethylcarbazol-3-yl)amino]-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
• SMILES: CCn1c2ccccc2c2cc(NC=C(C#N)c3nc(-c4ccc(OC)cc4)cs3)ccc21
• InChI: InChI=1S/C27H22N4OS/c1-3-31-25-7-5-4-6-22(25)23-14-20(10-13-26(23)31)29-16-19(15-28)27-30-24(17-33-27)18-8-11-21(32-2)12-9-18/h4-14,16-17,29H,3H2,1-2H3
• InChIKey: VOAFZGRZROHQAM-UHFFFAOYSA-N
• XLogP: 6.92
• TPSA: 62.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	450.57
LogP ≤ 5	6.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[(9-ethylcarbazol-3-yl)amino]-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile?

The IUPAC name of 3-[(9-ethylcarbazol-3-yl)amino]-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile (CID 3692317) is 3-[(9-ethylcarbazol-3-yl)amino]-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile.

What is the SMILES notation for 3-[(9-ethylcarbazol-3-yl)amino]-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile?

The canonical SMILES for 3-[(9-ethylcarbazol-3-yl)amino]-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile is CCn1c2ccccc2c2cc(NC=C(C#N)c3nc(-c4ccc(OC)cc4)cs3)ccc21.

What is the InChIKey of 3-[(9-ethylcarbazol-3-yl)amino]-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile?

The InChIKey is VOAFZGRZROHQAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22N4OS/c1-3-31-25-7-5-4-6-22(25)23-14-20(10-13-26(23)31)29-16-19(15-28)27-30-24(17-33-27)18-8-11-21(32-2)12-9-18/h4-14,16-17,29H,3H2,1-2H3.

What are the key properties of 3-[(9-ethylcarbazol-3-yl)amino]-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile?

3-[(9-ethylcarbazol-3-yl)amino]-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile has a molecular weight of 450.57 g/mol, XLogP of 6.92, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(9-ethylcarbazol-3-yl)amino]-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile is sourced from PubChem (CID 3692317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).