ethyl 2-[(3S)-3-[(6-chloro-1,3-benzothiazol-2-yl)amino]-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]acetate

C23H21ClFN3O2S — CID 142766131

About ethyl 2-[(3S)-3-[(6-chloro-1,3-benzothiazol-2-yl)amino]-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]acetate

ethyl 2-[(3S)-3-[(6-chloro-1,3-benzothiazol-2-yl)amino]-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]acetate (PubChem CID 142766131) has the molecular formula C23H21ClFN3O2S and a molecular weight of 457.96 g/mol. Its IUPAC name is ethyl 2-[(3S)-3-[(6-chloro-1,3-benzothiazol-2-yl)amino]-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]acetate.

Molecular Properties

• Compound Name: ethyl 2-[(3S)-3-[(6-chloro-1,3-benzothiazol-2-yl)amino]-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]acetate
• PubChem CID: 142766131
• Molecular Formula: C23H21ClFN3O2S
• Molecular Weight: 457.96 g/mol
• Exact Mass: 457.10
• IUPAC Name: ethyl 2-[(3S)-3-[(6-chloro-1,3-benzothiazol-2-yl)amino]-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]acetate
• SMILES: CCOC(=O)Cn1c2c(c3cc(F)ccc31)C[C@@H](Nc1nc3ccc(Cl)cc3s1)CC2
• InChI: InChI=1S/C23H21ClFN3O2S/c1-2-30-22(29)12-28-19-7-4-14(25)10-16(19)17-11-15(5-8-20(17)28)26-23-27-18-6-3-13(24)9-21(18)31-23/h3-4,6-7,9-10,15H,2,5,8,11-12H2,1H3,(H,26,27)/t15-/m0/s1
• InChIKey: BELLHRXHKYZZJP-HNNXBMFYSA-N
• XLogP: 5.58
• TPSA: 56.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	457.96
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(3S)-3-[(6-chloro-1,3-benzothiazol-2-yl)amino]-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]acetate?

The IUPAC name of ethyl 2-[(3S)-3-[(6-chloro-1,3-benzothiazol-2-yl)amino]-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]acetate (CID 142766131) is ethyl 2-[(3S)-3-[(6-chloro-1,3-benzothiazol-2-yl)amino]-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]acetate.

What is the SMILES notation for ethyl 2-[(3S)-3-[(6-chloro-1,3-benzothiazol-2-yl)amino]-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]acetate?

The canonical SMILES for ethyl 2-[(3S)-3-[(6-chloro-1,3-benzothiazol-2-yl)amino]-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]acetate is CCOC(=O)Cn1c2c(c3cc(F)ccc31)C[C@@H](Nc1nc3ccc(Cl)cc3s1)CC2.

What is the InChIKey of ethyl 2-[(3S)-3-[(6-chloro-1,3-benzothiazol-2-yl)amino]-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]acetate?

The InChIKey is BELLHRXHKYZZJP-HNNXBMFYSA-N. The full InChI is InChI=1S/C23H21ClFN3O2S/c1-2-30-22(29)12-28-19-7-4-14(25)10-16(19)17-11-15(5-8-20(17)28)26-23-27-18-6-3-13(24)9-21(18)31-23/h3-4,6-7,9-10,15H,2,5,8,11-12H2,1H3,(H,26,27)/t15-/m0/s1.

What are the key properties of ethyl 2-[(3S)-3-[(6-chloro-1,3-benzothiazol-2-yl)amino]-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]acetate?

ethyl 2-[(3S)-3-[(6-chloro-1,3-benzothiazol-2-yl)amino]-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]acetate has a molecular weight of 457.96 g/mol, XLogP of 5.58, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[(3S)-3-[(6-chloro-1,3-benzothiazol-2-yl)amino]-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]acetate is sourced from PubChem (CID 142766131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).