1-benzyl-N-[2-[(5Z)-2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]-3,5-dimethylpyrazole-4-carboxamide

C23H22N4O3S2 — CID 2120449

IUPAC1-benzyl-N-[2-[(5Z)-2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]-3,5-dimethylpyrazole-4-carboxamide
SMILESCc1nn(Cc2ccccc2)c(C)c1C(=O)NCCN1C(=O)S/C(=C\c2cccs2)C1=O
InChIInChI=1S/C23H22N4O3S2/c1-15-20(16(2)27(25-15)14-17-7-4-3-5-8-17)21(28)24-10-11-26-22(29)19(32-23(26)30)13-18-9-6-12-31-18/h3-9,12-13H,10-11,14H2,1-2H3,(H,24,28)/b19-13-
InChIKeyIWRZKBYICVGPLV-UYRXBGFRSA-N
MW466.59 g/mol
LogP4.08
Rot. Bonds7

About 1-benzyl-N-[2-[(5Z)-2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]-3,5-dimethylpyrazole-4-carboxamide

1-benzyl-N-[2-[(5Z)-2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]-3,5-dimethylpyrazole-4-carboxamide (PubChem CID 2120449) has the molecular formula C23H22N4O3S2 and a molecular weight of 466.59 g/mol. Its IUPAC name is 1-benzyl-N-[2-[(5Z)-2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]-3,5-dimethylpyrazole-4-carboxamide.

Molecular Properties

Compound Name1-benzyl-N-[2-[(5Z)-2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]-3,5-dimethylpyrazole-4-carboxamide
PubChem CID2120449
Molecular FormulaC23H22N4O3S2
Molecular Weight466.59 g/mol
Exact Mass466.11
IUPAC Name1-benzyl-N-[2-[(5Z)-2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]-3,5-dimethylpyrazole-4-carboxamide
SMILESCc1nn(Cc2ccccc2)c(C)c1C(=O)NCCN1C(=O)S/C(=C\c2cccs2)C1=O
InChIInChI=1S/C23H22N4O3S2/c1-15-20(16(2)27(25-15)14-17-7-4-3-5-8-17)21(28)24-10-11-26-22(29)19(32-23(26)30)13-18-9-6-12-31-18/h3-9,12-13H,10-11,14H2,1-2H3,(H,24,28)/b19-13-
InChIKeyIWRZKBYICVGPLV-UYRXBGFRSA-N
XLogP4.08
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.59
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 1-benzyl-N-[2-[(5Z)-2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]-3,5-dimethylpyrazole-4-carboxamide?
The IUPAC name of 1-benzyl-N-[2-[(5Z)-2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]-3,5-dimethylpyrazole-4-carboxamide (CID 2120449) is 1-benzyl-N-[2-[(5Z)-2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]-3,5-dimethylpyrazole-4-carboxamide.
What is the SMILES notation for 1-benzyl-N-[2-[(5Z)-2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]-3,5-dimethylpyrazole-4-carboxamide?
The canonical SMILES for 1-benzyl-N-[2-[(5Z)-2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]-3,5-dimethylpyrazole-4-carboxamide is Cc1nn(Cc2ccccc2)c(C)c1C(=O)NCCN1C(=O)S/C(=C\c2cccs2)C1=O.
What is the InChIKey of 1-benzyl-N-[2-[(5Z)-2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]-3,5-dimethylpyrazole-4-carboxamide?
The InChIKey is IWRZKBYICVGPLV-UYRXBGFRSA-N. The full InChI is InChI=1S/C23H22N4O3S2/c1-15-20(16(2)27(25-15)14-17-7-4-3-5-8-17)21(28)24-10-11-26-22(29)19(32-23(26)30)13-18-9-6-12-31-18/h3-9,12-13H,10-11,14H2,1-2H3,(H,24,28)/b19-13-.
What are the key properties of 1-benzyl-N-[2-[(5Z)-2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]-3,5-dimethylpyrazole-4-carboxamide?
1-benzyl-N-[2-[(5Z)-2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]-3,5-dimethylpyrazole-4-carboxamide has a molecular weight of 466.59 g/mol, XLogP of 4.08, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-N-[2-[(5Z)-2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]-3,5-dimethylpyrazole-4-carboxamide is sourced from PubChem (CID 2120449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).