1-[4-[(E)-[5-imino-4-oxo-2-(2-propan-2-ylphenyl)-1,3-thiazolidin-3-yl]iminomethyl]phenyl]-3-methyl-N-[4-(trifluoromethoxy)phenyl]pyrazole-4-carboxamide

C31H27F3N6O3S — CID 175212148

IUPAC1-[4-[(E)-[5-imino-4-oxo-2-(2-propan-2-ylphenyl)-1,3-thiazolidin-3-yl]iminomethyl]phenyl]-3-methyl-N-[4-(trifluoromethoxy)phenyl]pyrazole-4-carboxamide
SMILES[H]/N=C1\SC(c2ccccc2C(C)C)N(/N=C/c2ccc(-n3cc(C(=O)Nc4ccc(OC(F)(F)F)cc4)c(C)n3)cc2)C1=O
InChIInChI=1S/C31H27F3N6O3S/c1-18(2)24-6-4-5-7-25(24)30-40(29(42)27(35)44-30)36-16-20-8-12-22(13-9-20)39-17-26(19(3)38-39)28(41)37-21-10-14-23(15-11-21)43-31(32,33)34/h4-18,30,35H,1-3H3,(H,37,41)/b35-27-,36-16+
InChIKeyWXOZHRAMUSTCJL-IMXAKRJISA-N
MW620.66 g/mol
LogP7.04
Rot. Bonds8

About 1-[4-[(E)-[5-imino-4-oxo-2-(2-propan-2-ylphenyl)-1,3-thiazolidin-3-yl]iminomethyl]phenyl]-3-methyl-N-[4-(trifluoromethoxy)phenyl]pyrazole-4-carboxamide

1-[4-[(E)-[5-imino-4-oxo-2-(2-propan-2-ylphenyl)-1,3-thiazolidin-3-yl]iminomethyl]phenyl]-3-methyl-N-[4-(trifluoromethoxy)phenyl]pyrazole-4-carboxamide (PubChem CID 175212148) has the molecular formula C31H27F3N6O3S and a molecular weight of 620.66 g/mol. Its IUPAC name is 1-[4-[(E)-[5-imino-4-oxo-2-(2-propan-2-ylphenyl)-1,3-thiazolidin-3-yl]iminomethyl]phenyl]-3-methyl-N-[4-(trifluoromethoxy)phenyl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-[4-[(E)-[5-imino-4-oxo-2-(2-propan-2-ylphenyl)-1,3-thiazolidin-3-yl]iminomethyl]phenyl]-3-methyl-N-[4-(trifluoromethoxy)phenyl]pyrazole-4-carboxamide
PubChem CID175212148
Molecular FormulaC31H27F3N6O3S
Molecular Weight620.66 g/mol
Exact Mass620.18
IUPAC Name1-[4-[(E)-[5-imino-4-oxo-2-(2-propan-2-ylphenyl)-1,3-thiazolidin-3-yl]iminomethyl]phenyl]-3-methyl-N-[4-(trifluoromethoxy)phenyl]pyrazole-4-carboxamide
SMILES[H]/N=C1\SC(c2ccccc2C(C)C)N(/N=C/c2ccc(-n3cc(C(=O)Nc4ccc(OC(F)(F)F)cc4)c(C)n3)cc2)C1=O
InChIInChI=1S/C31H27F3N6O3S/c1-18(2)24-6-4-5-7-25(24)30-40(29(42)27(35)44-30)36-16-20-8-12-22(13-9-20)39-17-26(19(3)38-39)28(41)37-21-10-14-23(15-11-21)43-31(32,33)34/h4-18,30,35H,1-3H3,(H,37,41)/b35-27-,36-16+
InChIKeyWXOZHRAMUSTCJL-IMXAKRJISA-N
XLogP7.04
TPSA112.67 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.66
LogP ≤ 57.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(E)-[5-imino-4-oxo-2-(2-propan-2-ylphenyl)-1,3-thiazolidin-3-yl]iminomethyl]phenyl]-3-methyl-N-[4-(trifluoromethoxy)phenyl]pyrazole-4-carboxamide?
The IUPAC name of 1-[4-[(E)-[5-imino-4-oxo-2-(2-propan-2-ylphenyl)-1,3-thiazolidin-3-yl]iminomethyl]phenyl]-3-methyl-N-[4-(trifluoromethoxy)phenyl]pyrazole-4-carboxamide (CID 175212148) is 1-[4-[(E)-[5-imino-4-oxo-2-(2-propan-2-ylphenyl)-1,3-thiazolidin-3-yl]iminomethyl]phenyl]-3-methyl-N-[4-(trifluoromethoxy)phenyl]pyrazole-4-carboxamide.
What is the SMILES notation for 1-[4-[(E)-[5-imino-4-oxo-2-(2-propan-2-ylphenyl)-1,3-thiazolidin-3-yl]iminomethyl]phenyl]-3-methyl-N-[4-(trifluoromethoxy)phenyl]pyrazole-4-carboxamide?
The canonical SMILES for 1-[4-[(E)-[5-imino-4-oxo-2-(2-propan-2-ylphenyl)-1,3-thiazolidin-3-yl]iminomethyl]phenyl]-3-methyl-N-[4-(trifluoromethoxy)phenyl]pyrazole-4-carboxamide is [H]/N=C1\SC(c2ccccc2C(C)C)N(/N=C/c2ccc(-n3cc(C(=O)Nc4ccc(OC(F)(F)F)cc4)c(C)n3)cc2)C1=O.
What is the InChIKey of 1-[4-[(E)-[5-imino-4-oxo-2-(2-propan-2-ylphenyl)-1,3-thiazolidin-3-yl]iminomethyl]phenyl]-3-methyl-N-[4-(trifluoromethoxy)phenyl]pyrazole-4-carboxamide?
The InChIKey is WXOZHRAMUSTCJL-IMXAKRJISA-N. The full InChI is InChI=1S/C31H27F3N6O3S/c1-18(2)24-6-4-5-7-25(24)30-40(29(42)27(35)44-30)36-16-20-8-12-22(13-9-20)39-17-26(19(3)38-39)28(41)37-21-10-14-23(15-11-21)43-31(32,33)34/h4-18,30,35H,1-3H3,(H,37,41)/b35-27-,36-16+.
What are the key properties of 1-[4-[(E)-[5-imino-4-oxo-2-(2-propan-2-ylphenyl)-1,3-thiazolidin-3-yl]iminomethyl]phenyl]-3-methyl-N-[4-(trifluoromethoxy)phenyl]pyrazole-4-carboxamide?
1-[4-[(E)-[5-imino-4-oxo-2-(2-propan-2-ylphenyl)-1,3-thiazolidin-3-yl]iminomethyl]phenyl]-3-methyl-N-[4-(trifluoromethoxy)phenyl]pyrazole-4-carboxamide has a molecular weight of 620.66 g/mol, XLogP of 7.04, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(E)-[5-imino-4-oxo-2-(2-propan-2-ylphenyl)-1,3-thiazolidin-3-yl]iminomethyl]phenyl]-3-methyl-N-[4-(trifluoromethoxy)phenyl]pyrazole-4-carboxamide is sourced from PubChem (CID 175212148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).