1-(7,8-dichloro-5-methyl-5H-isothiochromeno[4,3-d][1,3]thiazol-2-yl)-3-methyl-4-[4-(trifluoromethyl)phenyl]pyrazole-5-carboxylic acid

C23H14Cl2F3N3O2S2 — CID 134578193

IUPAC1-(7,8-dichloro-5-methyl-5H-isothiochromeno[4,3-d][1,3]thiazol-2-yl)-3-methyl-4-[4-(trifluoromethyl)phenyl]pyrazole-5-carboxylic acid
SMILESCc1nn(-c2nc3c(s2)SC(C)c2cc(Cl)c(Cl)cc2-3)c(C(=O)O)c1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C23H14Cl2F3N3O2S2/c1-9-17(11-3-5-12(6-4-11)23(26,27)28)19(20(32)33)31(30-9)22-29-18-14-8-16(25)15(24)7-13(14)10(2)34-21(18)35-22/h3-8,10H,1-2H3,(H,32,33)
InChIKeyVSRDKOAXBHHXHJ-UHFFFAOYSA-N
MW556.42 g/mol
LogP8.16
Rot. Bonds3

About 1-(7,8-dichloro-5-methyl-5H-isothiochromeno[4,3-d][1,3]thiazol-2-yl)-3-methyl-4-[4-(trifluoromethyl)phenyl]pyrazole-5-carboxylic acid

1-(7,8-dichloro-5-methyl-5H-isothiochromeno[4,3-d][1,3]thiazol-2-yl)-3-methyl-4-[4-(trifluoromethyl)phenyl]pyrazole-5-carboxylic acid (PubChem CID 134578193) has the molecular formula C23H14Cl2F3N3O2S2 and a molecular weight of 556.42 g/mol. Its IUPAC name is 1-(7,8-dichloro-5-methyl-5H-isothiochromeno[4,3-d][1,3]thiazol-2-yl)-3-methyl-4-[4-(trifluoromethyl)phenyl]pyrazole-5-carboxylic acid.

Molecular Properties

Compound Name1-(7,8-dichloro-5-methyl-5H-isothiochromeno[4,3-d][1,3]thiazol-2-yl)-3-methyl-4-[4-(trifluoromethyl)phenyl]pyrazole-5-carboxylic acid
PubChem CID134578193
Molecular FormulaC23H14Cl2F3N3O2S2
Molecular Weight556.42 g/mol
Exact Mass554.99
IUPAC Name1-(7,8-dichloro-5-methyl-5H-isothiochromeno[4,3-d][1,3]thiazol-2-yl)-3-methyl-4-[4-(trifluoromethyl)phenyl]pyrazole-5-carboxylic acid
SMILESCc1nn(-c2nc3c(s2)SC(C)c2cc(Cl)c(Cl)cc2-3)c(C(=O)O)c1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C23H14Cl2F3N3O2S2/c1-9-17(11-3-5-12(6-4-11)23(26,27)28)19(20(32)33)31(30-9)22-29-18-14-8-16(25)15(24)7-13(14)10(2)34-21(18)35-22/h3-8,10H,1-2H3,(H,32,33)
InChIKeyVSRDKOAXBHHXHJ-UHFFFAOYSA-N
XLogP8.16
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.42
LogP ≤ 58.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-(7,8-dichloro-5-methyl-5H-isothiochromeno[4,3-d][1,3]thiazol-2-yl)-3-methyl-4-[4-(trifluoromethyl)phenyl]pyrazole-5-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(7,8-dichloro-5-methyl-5H-isothiochromeno[4,3-d][1,3]thiazol-2-yl)-3-methyl-4-[4-(trifluoromethyl)phenyl]pyrazole-5-carboxylic acid?
The IUPAC name of 1-(7,8-dichloro-5-methyl-5H-isothiochromeno[4,3-d][1,3]thiazol-2-yl)-3-methyl-4-[4-(trifluoromethyl)phenyl]pyrazole-5-carboxylic acid (CID 134578193) is 1-(7,8-dichloro-5-methyl-5H-isothiochromeno[4,3-d][1,3]thiazol-2-yl)-3-methyl-4-[4-(trifluoromethyl)phenyl]pyrazole-5-carboxylic acid.
What is the SMILES notation for 1-(7,8-dichloro-5-methyl-5H-isothiochromeno[4,3-d][1,3]thiazol-2-yl)-3-methyl-4-[4-(trifluoromethyl)phenyl]pyrazole-5-carboxylic acid?
The canonical SMILES for 1-(7,8-dichloro-5-methyl-5H-isothiochromeno[4,3-d][1,3]thiazol-2-yl)-3-methyl-4-[4-(trifluoromethyl)phenyl]pyrazole-5-carboxylic acid is Cc1nn(-c2nc3c(s2)SC(C)c2cc(Cl)c(Cl)cc2-3)c(C(=O)O)c1-c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 1-(7,8-dichloro-5-methyl-5H-isothiochromeno[4,3-d][1,3]thiazol-2-yl)-3-methyl-4-[4-(trifluoromethyl)phenyl]pyrazole-5-carboxylic acid?
The InChIKey is VSRDKOAXBHHXHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14Cl2F3N3O2S2/c1-9-17(11-3-5-12(6-4-11)23(26,27)28)19(20(32)33)31(30-9)22-29-18-14-8-16(25)15(24)7-13(14)10(2)34-21(18)35-22/h3-8,10H,1-2H3,(H,32,33).
What are the key properties of 1-(7,8-dichloro-5-methyl-5H-isothiochromeno[4,3-d][1,3]thiazol-2-yl)-3-methyl-4-[4-(trifluoromethyl)phenyl]pyrazole-5-carboxylic acid?
1-(7,8-dichloro-5-methyl-5H-isothiochromeno[4,3-d][1,3]thiazol-2-yl)-3-methyl-4-[4-(trifluoromethyl)phenyl]pyrazole-5-carboxylic acid has a molecular weight of 556.42 g/mol, XLogP of 8.16, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7,8-dichloro-5-methyl-5H-isothiochromeno[4,3-d][1,3]thiazol-2-yl)-3-methyl-4-[4-(trifluoromethyl)phenyl]pyrazole-5-carboxylic acid is sourced from PubChem (CID 134578193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).