5-[2-[4-chloro-2-(trifluoromethyl)phenyl]-1-(1H-indazol-5-yl)ethenyl]-2-[methyl(pyrrolidin-3-yl)amino]-1,3-thiazol-4-ol

C24H21ClF3N5OS — CID 123159826

IUPAC5-[2-[4-chloro-2-(trifluoromethyl)phenyl]-1-(1H-indazol-5-yl)ethenyl]-2-[methyl(pyrrolidin-3-yl)amino]-1,3-thiazol-4-ol
SMILESCN(c1nc(O)c(C(=Cc2ccc(Cl)cc2C(F)(F)F)c2ccc3[nH]ncc3c2)s1)C1CCNC1
InChIInChI=1S/C24H21ClF3N5OS/c1-33(17-6-7-29-12-17)23-31-22(34)21(35-23)18(13-3-5-20-15(8-13)11-30-32-20)9-14-2-4-16(25)10-19(14)24(26,27)28/h2-5,8-11,17,29,34H,6-7,12H2,1H3,(H,30,32)
InChIKeyITSTWFIMCQVUTK-UHFFFAOYSA-N
MW519.98 g/mol
LogP5.78
Rot. Bonds5

About 5-[2-[4-chloro-2-(trifluoromethyl)phenyl]-1-(1H-indazol-5-yl)ethenyl]-2-[methyl(pyrrolidin-3-yl)amino]-1,3-thiazol-4-ol

5-[2-[4-chloro-2-(trifluoromethyl)phenyl]-1-(1H-indazol-5-yl)ethenyl]-2-[methyl(pyrrolidin-3-yl)amino]-1,3-thiazol-4-ol (PubChem CID 123159826) has the molecular formula C24H21ClF3N5OS and a molecular weight of 519.98 g/mol. Its IUPAC name is 5-[2-[4-chloro-2-(trifluoromethyl)phenyl]-1-(1H-indazol-5-yl)ethenyl]-2-[methyl(pyrrolidin-3-yl)amino]-1,3-thiazol-4-ol.

Molecular Properties

Compound Name5-[2-[4-chloro-2-(trifluoromethyl)phenyl]-1-(1H-indazol-5-yl)ethenyl]-2-[methyl(pyrrolidin-3-yl)amino]-1,3-thiazol-4-ol
PubChem CID123159826
Molecular FormulaC24H21ClF3N5OS
Molecular Weight519.98 g/mol
Exact Mass519.11
IUPAC Name5-[2-[4-chloro-2-(trifluoromethyl)phenyl]-1-(1H-indazol-5-yl)ethenyl]-2-[methyl(pyrrolidin-3-yl)amino]-1,3-thiazol-4-ol
SMILESCN(c1nc(O)c(C(=Cc2ccc(Cl)cc2C(F)(F)F)c2ccc3[nH]ncc3c2)s1)C1CCNC1
InChIInChI=1S/C24H21ClF3N5OS/c1-33(17-6-7-29-12-17)23-31-22(34)21(35-23)18(13-3-5-20-15(8-13)11-30-32-20)9-14-2-4-16(25)10-19(14)24(26,27)28/h2-5,8-11,17,29,34H,6-7,12H2,1H3,(H,30,32)
InChIKeyITSTWFIMCQVUTK-UHFFFAOYSA-N
XLogP5.78
TPSA77.07 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.98
LogP ≤ 55.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[4-chloro-2-(trifluoromethyl)phenyl]-1-(1H-indazol-5-yl)ethenyl]-2-[methyl(pyrrolidin-3-yl)amino]-1,3-thiazol-4-ol?
The IUPAC name of 5-[2-[4-chloro-2-(trifluoromethyl)phenyl]-1-(1H-indazol-5-yl)ethenyl]-2-[methyl(pyrrolidin-3-yl)amino]-1,3-thiazol-4-ol (CID 123159826) is 5-[2-[4-chloro-2-(trifluoromethyl)phenyl]-1-(1H-indazol-5-yl)ethenyl]-2-[methyl(pyrrolidin-3-yl)amino]-1,3-thiazol-4-ol.
What is the SMILES notation for 5-[2-[4-chloro-2-(trifluoromethyl)phenyl]-1-(1H-indazol-5-yl)ethenyl]-2-[methyl(pyrrolidin-3-yl)amino]-1,3-thiazol-4-ol?
The canonical SMILES for 5-[2-[4-chloro-2-(trifluoromethyl)phenyl]-1-(1H-indazol-5-yl)ethenyl]-2-[methyl(pyrrolidin-3-yl)amino]-1,3-thiazol-4-ol is CN(c1nc(O)c(C(=Cc2ccc(Cl)cc2C(F)(F)F)c2ccc3[nH]ncc3c2)s1)C1CCNC1.
What is the InChIKey of 5-[2-[4-chloro-2-(trifluoromethyl)phenyl]-1-(1H-indazol-5-yl)ethenyl]-2-[methyl(pyrrolidin-3-yl)amino]-1,3-thiazol-4-ol?
The InChIKey is ITSTWFIMCQVUTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClF3N5OS/c1-33(17-6-7-29-12-17)23-31-22(34)21(35-23)18(13-3-5-20-15(8-13)11-30-32-20)9-14-2-4-16(25)10-19(14)24(26,27)28/h2-5,8-11,17,29,34H,6-7,12H2,1H3,(H,30,32).
What are the key properties of 5-[2-[4-chloro-2-(trifluoromethyl)phenyl]-1-(1H-indazol-5-yl)ethenyl]-2-[methyl(pyrrolidin-3-yl)amino]-1,3-thiazol-4-ol?
5-[2-[4-chloro-2-(trifluoromethyl)phenyl]-1-(1H-indazol-5-yl)ethenyl]-2-[methyl(pyrrolidin-3-yl)amino]-1,3-thiazol-4-ol has a molecular weight of 519.98 g/mol, XLogP of 5.78, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[4-chloro-2-(trifluoromethyl)phenyl]-1-(1H-indazol-5-yl)ethenyl]-2-[methyl(pyrrolidin-3-yl)amino]-1,3-thiazol-4-ol is sourced from PubChem (CID 123159826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).