N-[2-[(5E)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carboxamide

C25H23ClN4O3S — CID 6245581

IUPACN-[2-[(5E)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carboxamide
SMILESCc1nn(Cc2ccccc2Cl)c(C)c1C(=O)NCCN1C(=O)S/C(=C/c2ccccc2)C1=O
InChIInChI=1S/C25H23ClN4O3S/c1-16-22(17(2)30(28-16)15-19-10-6-7-11-20(19)26)23(31)27-12-13-29-24(32)21(34-25(29)33)14-18-8-4-3-5-9-18/h3-11,14H,12-13,15H2,1-2H3,(H,27,31)/b21-14+
InChIKeyFZOLNNIQSUZGKQ-KGENOOAVSA-N
MW495.00 g/mol
LogP4.67
Rot. Bonds7

About N-[2-[(5E)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carboxamide

N-[2-[(5E)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carboxamide (PubChem CID 6245581) has the molecular formula C25H23ClN4O3S and a molecular weight of 495.00 g/mol. Its IUPAC name is N-[2-[(5E)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[2-[(5E)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carboxamide
PubChem CID6245581
Molecular FormulaC25H23ClN4O3S
Molecular Weight495.00 g/mol
Exact Mass494.12
IUPAC NameN-[2-[(5E)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carboxamide
SMILESCc1nn(Cc2ccccc2Cl)c(C)c1C(=O)NCCN1C(=O)S/C(=C/c2ccccc2)C1=O
InChIInChI=1S/C25H23ClN4O3S/c1-16-22(17(2)30(28-16)15-19-10-6-7-11-20(19)26)23(31)27-12-13-29-24(32)21(34-25(29)33)14-18-8-4-3-5-9-18/h3-11,14H,12-13,15H2,1-2H3,(H,27,31)/b21-14+
InChIKeyFZOLNNIQSUZGKQ-KGENOOAVSA-N
XLogP4.67
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.00
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(5E)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carboxamide?
The IUPAC name of N-[2-[(5E)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carboxamide (CID 6245581) is N-[2-[(5E)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carboxamide.
What is the SMILES notation for N-[2-[(5E)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carboxamide?
The canonical SMILES for N-[2-[(5E)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carboxamide is Cc1nn(Cc2ccccc2Cl)c(C)c1C(=O)NCCN1C(=O)S/C(=C/c2ccccc2)C1=O.
What is the InChIKey of N-[2-[(5E)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carboxamide?
The InChIKey is FZOLNNIQSUZGKQ-KGENOOAVSA-N. The full InChI is InChI=1S/C25H23ClN4O3S/c1-16-22(17(2)30(28-16)15-19-10-6-7-11-20(19)26)23(31)27-12-13-29-24(32)21(34-25(29)33)14-18-8-4-3-5-9-18/h3-11,14H,12-13,15H2,1-2H3,(H,27,31)/b21-14+.
What are the key properties of N-[2-[(5E)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carboxamide?
N-[2-[(5E)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carboxamide has a molecular weight of 495.00 g/mol, XLogP of 4.67, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(5E)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carboxamide is sourced from PubChem (CID 6245581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).