tert-butyl 2-[3-[(2-chloro-1,3-thiazol-5-yl)methylamino]carbazol-9-yl]acetate

C22H22ClN3O2S — CID 168582163

About tert-butyl 2-[3-[(2-chloro-1,3-thiazol-5-yl)methylamino]carbazol-9-yl]acetate

tert-butyl 2-[3-[(2-chloro-1,3-thiazol-5-yl)methylamino]carbazol-9-yl]acetate (PubChem CID 168582163) has the molecular formula C22H22ClN3O2S and a molecular weight of 427.96 g/mol. Its IUPAC name is tert-butyl 2-[3-[(2-chloro-1,3-thiazol-5-yl)methylamino]carbazol-9-yl]acetate.

Molecular Properties

• Compound Name: tert-butyl 2-[3-[(2-chloro-1,3-thiazol-5-yl)methylamino]carbazol-9-yl]acetate
• PubChem CID: 168582163
• Molecular Formula: C22H22ClN3O2S
• Molecular Weight: 427.96 g/mol
• Exact Mass: 427.11
• IUPAC Name: tert-butyl 2-[3-[(2-chloro-1,3-thiazol-5-yl)methylamino]carbazol-9-yl]acetate
• SMILES: CC(C)(C)OC(=O)Cn1c2ccccc2c2cc(NCc3cnc(Cl)s3)ccc21
• InChI: InChI=1S/C22H22ClN3O2S/c1-22(2,3)28-20(27)13-26-18-7-5-4-6-16(18)17-10-14(8-9-19(17)26)24-11-15-12-25-21(23)29-15/h4-10,12,24H,11,13H2,1-3H3
• InChIKey: WLSLBBQSLIQIEN-UHFFFAOYSA-N
• XLogP: 5.86
• TPSA: 56.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	427.96
LogP ≤ 5	5.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[3-[(2-chloro-1,3-thiazol-5-yl)methylamino]carbazol-9-yl]acetate?

The IUPAC name of tert-butyl 2-[3-[(2-chloro-1,3-thiazol-5-yl)methylamino]carbazol-9-yl]acetate (CID 168582163) is tert-butyl 2-[3-[(2-chloro-1,3-thiazol-5-yl)methylamino]carbazol-9-yl]acetate.

What is the SMILES notation for tert-butyl 2-[3-[(2-chloro-1,3-thiazol-5-yl)methylamino]carbazol-9-yl]acetate?

The canonical SMILES for tert-butyl 2-[3-[(2-chloro-1,3-thiazol-5-yl)methylamino]carbazol-9-yl]acetate is CC(C)(C)OC(=O)Cn1c2ccccc2c2cc(NCc3cnc(Cl)s3)ccc21.

What is the InChIKey of tert-butyl 2-[3-[(2-chloro-1,3-thiazol-5-yl)methylamino]carbazol-9-yl]acetate?

The InChIKey is WLSLBBQSLIQIEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN3O2S/c1-22(2,3)28-20(27)13-26-18-7-5-4-6-16(18)17-10-14(8-9-19(17)26)24-11-15-12-25-21(23)29-15/h4-10,12,24H,11,13H2,1-3H3.

What are the key properties of tert-butyl 2-[3-[(2-chloro-1,3-thiazol-5-yl)methylamino]carbazol-9-yl]acetate?

tert-butyl 2-[3-[(2-chloro-1,3-thiazol-5-yl)methylamino]carbazol-9-yl]acetate has a molecular weight of 427.96 g/mol, XLogP of 5.86, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[3-[(2-chloro-1,3-thiazol-5-yl)methylamino]carbazol-9-yl]acetate is sourced from PubChem (CID 168582163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).