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

C22H22ClN3O2S — CID 168582163

IUPACtert-butyl 2-[3-[(2-chloro-1,3-thiazol-5-yl)methylamino]carbazol-9-yl]acetate
SMILESCC(C)(C)OC(=O)Cn1c2ccccc2c2cc(NCc3cnc(Cl)s3)ccc21
InChIInChI=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
InChIKeyWLSLBBQSLIQIEN-UHFFFAOYSA-N
MW427.96 g/mol
LogP5.86
Rot. Bonds5

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 Nametert-butyl 2-[3-[(2-chloro-1,3-thiazol-5-yl)methylamino]carbazol-9-yl]acetate
PubChem CID168582163
Molecular FormulaC22H22ClN3O2S
Molecular Weight427.96 g/mol
Exact Mass427.11
IUPAC Nametert-butyl 2-[3-[(2-chloro-1,3-thiazol-5-yl)methylamino]carbazol-9-yl]acetate
SMILESCC(C)(C)OC(=O)Cn1c2ccccc2c2cc(NCc3cnc(Cl)s3)ccc21
InChIInChI=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
InChIKeyWLSLBBQSLIQIEN-UHFFFAOYSA-N
XLogP5.86
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.96
LogP ≤ 55.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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).