2-[2-[1-tert-butyl-5-(4-fluorophenyl)pyrazol-4-yl]-1,3-thiazol-4-yl]acetic acid;2-[2-[1-tert-butyl-5-(4-fluorophenyl)pyrazol-4-yl]-1,3-thiazol-4-yl]-1-thiomorpholin-4-ylethanone

C40H43F2N7O3S3 — CID 159793263

IUPAC2-[2-[1-tert-butyl-5-(4-fluorophenyl)pyrazol-4-yl]-1,3-thiazol-4-yl]acetic acid;2-[2-[1-tert-butyl-5-(4-fluorophenyl)pyrazol-4-yl]-1,3-thiazol-4-yl]-1-thiomorpholin-4-ylethanone
SMILESCC(C)(C)n1ncc(-c2nc(CC(=O)N3CCSCC3)cs2)c1-c1ccc(F)cc1.CC(C)(C)n1ncc(-c2nc(CC(=O)O)cs2)c1-c1ccc(F)cc1
InChIInChI=1S/C22H25FN4OS2.C18H18FN3O2S/c1-22(2,3)27-20(15-4-6-16(23)7-5-15)18(13-24-27)21-25-17(14-30-21)12-19(28)26-8-10-29-11-9-26;1-18(2,3)22-16(11-4-6-12(19)7-5-11)14(9-20-22)17-21-13(10-25-17)8-15(23)24/h4-7,13-14H,8-12H2,1-3H3;4-7,9-10H,8H2,1-3H3,(H,23,24)
InChIKeyNIVLWIVTRDWPSO-UHFFFAOYSA-N
MW804.03 g/mol
LogP8.88
Rot. Bonds8

About 2-[2-[1-tert-butyl-5-(4-fluorophenyl)pyrazol-4-yl]-1,3-thiazol-4-yl]acetic acid;2-[2-[1-tert-butyl-5-(4-fluorophenyl)pyrazol-4-yl]-1,3-thiazol-4-yl]-1-thiomorpholin-4-ylethanone

2-[2-[1-tert-butyl-5-(4-fluorophenyl)pyrazol-4-yl]-1,3-thiazol-4-yl]acetic acid;2-[2-[1-tert-butyl-5-(4-fluorophenyl)pyrazol-4-yl]-1,3-thiazol-4-yl]-1-thiomorpholin-4-ylethanone (PubChem CID 159793263) has the molecular formula C40H43F2N7O3S3 and a molecular weight of 804.03 g/mol. Its IUPAC name is 2-[2-[1-tert-butyl-5-(4-fluorophenyl)pyrazol-4-yl]-1,3-thiazol-4-yl]acetic acid;2-[2-[1-tert-butyl-5-(4-fluorophenyl)pyrazol-4-yl]-1,3-thiazol-4-yl]-1-thiomorpholin-4-ylethanone.

Molecular Properties

Compound Name2-[2-[1-tert-butyl-5-(4-fluorophenyl)pyrazol-4-yl]-1,3-thiazol-4-yl]acetic acid;2-[2-[1-tert-butyl-5-(4-fluorophenyl)pyrazol-4-yl]-1,3-thiazol-4-yl]-1-thiomorpholin-4-ylethanone
PubChem CID159793263
Molecular FormulaC40H43F2N7O3S3
Molecular Weight804.03 g/mol
Exact Mass803.26
IUPAC Name2-[2-[1-tert-butyl-5-(4-fluorophenyl)pyrazol-4-yl]-1,3-thiazol-4-yl]acetic acid;2-[2-[1-tert-butyl-5-(4-fluorophenyl)pyrazol-4-yl]-1,3-thiazol-4-yl]-1-thiomorpholin-4-ylethanone
SMILESCC(C)(C)n1ncc(-c2nc(CC(=O)N3CCSCC3)cs2)c1-c1ccc(F)cc1.CC(C)(C)n1ncc(-c2nc(CC(=O)O)cs2)c1-c1ccc(F)cc1
InChIInChI=1S/C22H25FN4OS2.C18H18FN3O2S/c1-22(2,3)27-20(15-4-6-16(23)7-5-15)18(13-24-27)21-25-17(14-30-21)12-19(28)26-8-10-29-11-9-26;1-18(2,3)22-16(11-4-6-12(19)7-5-11)14(9-20-22)17-21-13(10-25-17)8-15(23)24/h4-7,13-14H,8-12H2,1-3H3;4-7,9-10H,8H2,1-3H3,(H,23,24)
InChIKeyNIVLWIVTRDWPSO-UHFFFAOYSA-N
XLogP8.88
TPSA119.03 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500804.03
LogP ≤ 58.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze 2-[2-[1-tert-butyl-5-(4-fluorophenyl)pyrazol-4-yl]-1,3-thiazol-4-yl]acetic acid;2-[2-[1-tert-butyl-5-(4-fluorophenyl)pyrazol-4-yl]-1,3-thiazol-4-yl]-1-thiomorpholin-4-ylethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[1-tert-butyl-5-(4-fluorophenyl)pyrazol-4-yl]-1,3-thiazol-4-yl]acetic acid;2-[2-[1-tert-butyl-5-(4-fluorophenyl)pyrazol-4-yl]-1,3-thiazol-4-yl]-1-thiomorpholin-4-ylethanone?
The IUPAC name of 2-[2-[1-tert-butyl-5-(4-fluorophenyl)pyrazol-4-yl]-1,3-thiazol-4-yl]acetic acid;2-[2-[1-tert-butyl-5-(4-fluorophenyl)pyrazol-4-yl]-1,3-thiazol-4-yl]-1-thiomorpholin-4-ylethanone (CID 159793263) is 2-[2-[1-tert-butyl-5-(4-fluorophenyl)pyrazol-4-yl]-1,3-thiazol-4-yl]acetic acid;2-[2-[1-tert-butyl-5-(4-fluorophenyl)pyrazol-4-yl]-1,3-thiazol-4-yl]-1-thiomorpholin-4-ylethanone.
What is the SMILES notation for 2-[2-[1-tert-butyl-5-(4-fluorophenyl)pyrazol-4-yl]-1,3-thiazol-4-yl]acetic acid;2-[2-[1-tert-butyl-5-(4-fluorophenyl)pyrazol-4-yl]-1,3-thiazol-4-yl]-1-thiomorpholin-4-ylethanone?
The canonical SMILES for 2-[2-[1-tert-butyl-5-(4-fluorophenyl)pyrazol-4-yl]-1,3-thiazol-4-yl]acetic acid;2-[2-[1-tert-butyl-5-(4-fluorophenyl)pyrazol-4-yl]-1,3-thiazol-4-yl]-1-thiomorpholin-4-ylethanone is CC(C)(C)n1ncc(-c2nc(CC(=O)N3CCSCC3)cs2)c1-c1ccc(F)cc1.CC(C)(C)n1ncc(-c2nc(CC(=O)O)cs2)c1-c1ccc(F)cc1.
What is the InChIKey of 2-[2-[1-tert-butyl-5-(4-fluorophenyl)pyrazol-4-yl]-1,3-thiazol-4-yl]acetic acid;2-[2-[1-tert-butyl-5-(4-fluorophenyl)pyrazol-4-yl]-1,3-thiazol-4-yl]-1-thiomorpholin-4-ylethanone?
The InChIKey is NIVLWIVTRDWPSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN4OS2.C18H18FN3O2S/c1-22(2,3)27-20(15-4-6-16(23)7-5-15)18(13-24-27)21-25-17(14-30-21)12-19(28)26-8-10-29-11-9-26;1-18(2,3)22-16(11-4-6-12(19)7-5-11)14(9-20-22)17-21-13(10-25-17)8-15(23)24/h4-7,13-14H,8-12H2,1-3H3;4-7,9-10H,8H2,1-3H3,(H,23,24).
What are the key properties of 2-[2-[1-tert-butyl-5-(4-fluorophenyl)pyrazol-4-yl]-1,3-thiazol-4-yl]acetic acid;2-[2-[1-tert-butyl-5-(4-fluorophenyl)pyrazol-4-yl]-1,3-thiazol-4-yl]-1-thiomorpholin-4-ylethanone?
2-[2-[1-tert-butyl-5-(4-fluorophenyl)pyrazol-4-yl]-1,3-thiazol-4-yl]acetic acid;2-[2-[1-tert-butyl-5-(4-fluorophenyl)pyrazol-4-yl]-1,3-thiazol-4-yl]-1-thiomorpholin-4-ylethanone has a molecular weight of 804.03 g/mol, XLogP of 8.88, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[1-tert-butyl-5-(4-fluorophenyl)pyrazol-4-yl]-1,3-thiazol-4-yl]acetic acid;2-[2-[1-tert-butyl-5-(4-fluorophenyl)pyrazol-4-yl]-1,3-thiazol-4-yl]-1-thiomorpholin-4-ylethanone is sourced from PubChem (CID 159793263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).