4-cyclopropyl-5-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]sulfonyl-1,3-thiazole-2-carbonitrile

C16H13F3N2O3S2 — CID 11582140

IUPAC4-cyclopropyl-5-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]sulfonyl-1,3-thiazole-2-carbonitrile
SMILESCC(O)(c1ccc(S(=O)(=O)c2sc(C#N)nc2C2CC2)cc1)C(F)(F)F
InChIInChI=1S/C16H13F3N2O3S2/c1-15(22,16(17,18)19)10-4-6-11(7-5-10)26(23,24)14-13(9-2-3-9)21-12(8-20)25-14/h4-7,9,22H,2-3H2,1H3
InChIKeyCSUXRVOTAOONFC-UHFFFAOYSA-N
MW402.42 g/mol
LogP3.49
Rot. Bonds4

About 4-cyclopropyl-5-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]sulfonyl-1,3-thiazole-2-carbonitrile

4-cyclopropyl-5-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]sulfonyl-1,3-thiazole-2-carbonitrile (PubChem CID 11582140) has the molecular formula C16H13F3N2O3S2 and a molecular weight of 402.42 g/mol. Its IUPAC name is 4-cyclopropyl-5-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]sulfonyl-1,3-thiazole-2-carbonitrile.

Molecular Properties

Compound Name4-cyclopropyl-5-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]sulfonyl-1,3-thiazole-2-carbonitrile
PubChem CID11582140
Molecular FormulaC16H13F3N2O3S2
Molecular Weight402.42 g/mol
Exact Mass402.03
IUPAC Name4-cyclopropyl-5-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]sulfonyl-1,3-thiazole-2-carbonitrile
SMILESCC(O)(c1ccc(S(=O)(=O)c2sc(C#N)nc2C2CC2)cc1)C(F)(F)F
InChIInChI=1S/C16H13F3N2O3S2/c1-15(22,16(17,18)19)10-4-6-11(7-5-10)26(23,24)14-13(9-2-3-9)21-12(8-20)25-14/h4-7,9,22H,2-3H2,1H3
InChIKeyCSUXRVOTAOONFC-UHFFFAOYSA-N
XLogP3.49
TPSA91.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.42
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-cyclopropyl-5-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]sulfonyl-1,3-thiazole-2-carbonitrile?
The IUPAC name of 4-cyclopropyl-5-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]sulfonyl-1,3-thiazole-2-carbonitrile (CID 11582140) is 4-cyclopropyl-5-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]sulfonyl-1,3-thiazole-2-carbonitrile.
What is the SMILES notation for 4-cyclopropyl-5-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]sulfonyl-1,3-thiazole-2-carbonitrile?
The canonical SMILES for 4-cyclopropyl-5-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]sulfonyl-1,3-thiazole-2-carbonitrile is CC(O)(c1ccc(S(=O)(=O)c2sc(C#N)nc2C2CC2)cc1)C(F)(F)F.
What is the InChIKey of 4-cyclopropyl-5-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]sulfonyl-1,3-thiazole-2-carbonitrile?
The InChIKey is CSUXRVOTAOONFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F3N2O3S2/c1-15(22,16(17,18)19)10-4-6-11(7-5-10)26(23,24)14-13(9-2-3-9)21-12(8-20)25-14/h4-7,9,22H,2-3H2,1H3.
What are the key properties of 4-cyclopropyl-5-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]sulfonyl-1,3-thiazole-2-carbonitrile?
4-cyclopropyl-5-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]sulfonyl-1,3-thiazole-2-carbonitrile has a molecular weight of 402.42 g/mol, XLogP of 3.49, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopropyl-5-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]sulfonyl-1,3-thiazole-2-carbonitrile is sourced from PubChem (CID 11582140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).