N-[2-[(5Z)-5-[(2-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3H-benzimidazole-5-carboxamide

C20H15ClN4O3S — CID 2574729

IUPACN-[2-[(5Z)-5-[(2-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3H-benzimidazole-5-carboxamide
SMILESO=C(NCCN1C(=O)S/C(=C\c2ccccc2Cl)C1=O)c1ccc2nc[nH]c2c1
InChIInChI=1S/C20H15ClN4O3S/c21-14-4-2-1-3-12(14)10-17-19(27)25(20(28)29-17)8-7-22-18(26)13-5-6-15-16(9-13)24-11-23-15/h1-6,9-11H,7-8H2,(H,22,26)(H,23,24)/b17-10-
InChIKeyDRDRBFJYGYJWBS-YVLHZVERSA-N
MW426.89 g/mol
LogP3.68
Rot. Bonds5

About N-[2-[(5Z)-5-[(2-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3H-benzimidazole-5-carboxamide

N-[2-[(5Z)-5-[(2-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3H-benzimidazole-5-carboxamide (PubChem CID 2574729) has the molecular formula C20H15ClN4O3S and a molecular weight of 426.89 g/mol. Its IUPAC name is N-[2-[(5Z)-5-[(2-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3H-benzimidazole-5-carboxamide.

Molecular Properties

Compound NameN-[2-[(5Z)-5-[(2-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3H-benzimidazole-5-carboxamide
PubChem CID2574729
Molecular FormulaC20H15ClN4O3S
Molecular Weight426.89 g/mol
Exact Mass426.06
IUPAC NameN-[2-[(5Z)-5-[(2-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3H-benzimidazole-5-carboxamide
SMILESO=C(NCCN1C(=O)S/C(=C\c2ccccc2Cl)C1=O)c1ccc2nc[nH]c2c1
InChIInChI=1S/C20H15ClN4O3S/c21-14-4-2-1-3-12(14)10-17-19(27)25(20(28)29-17)8-7-22-18(26)13-5-6-15-16(9-13)24-11-23-15/h1-6,9-11H,7-8H2,(H,22,26)(H,23,24)/b17-10-
InChIKeyDRDRBFJYGYJWBS-YVLHZVERSA-N
XLogP3.68
TPSA95.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.89
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[(5Z)-5-[(2,3-dichlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-4-methylsulfonylbenzamide
CID 26205544
N-[2-(5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-3-chloro-4-hydroxybenzamide
CID 71904415
N-[2-[(5Z)-5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]benzamide
CID 18777107
N-[2-[(5Z)-5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-6-oxo-1H-pyridine-3-carboxamide
CID 24564282
N-[2-[(5Z)-5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-4-iodobenzamide
CID 29176375
N-[2-[(5Z)-5-[(2-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-(1,3,5-trimethylpyrazol-4-yl)acetamide
CID 17481607
N-[2-[5-[(2,4-dichlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]thiophene-2-carboxamide
CID 74292503
N-[2-[2-[(5Z)-5-[(2,3-dichlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethylamino]-2-oxoethyl]-3-fluorobenzamide
CID 24538672
4-benzamido-N-[2-[(5Z)-5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]benzamide
CID 24658559
N-[2-[(5Z)-5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2,4-dioxo-1H-pyrido[2,3-d]pyrimidine-6-carboxamide
CID 55734285
N-[2-(5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-2,3-dichlorobenzamide
CID 3469181
N-[2-[(5Z)-5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]naphthalene-2-carboxamide
CID 18273175

Frequently Asked Questions

What is the IUPAC name of N-[2-[(5Z)-5-[(2-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3H-benzimidazole-5-carboxamide?
The IUPAC name of N-[2-[(5Z)-5-[(2-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3H-benzimidazole-5-carboxamide (CID 2574729) is N-[2-[(5Z)-5-[(2-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3H-benzimidazole-5-carboxamide.
What is the SMILES notation for N-[2-[(5Z)-5-[(2-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3H-benzimidazole-5-carboxamide?
The canonical SMILES for N-[2-[(5Z)-5-[(2-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3H-benzimidazole-5-carboxamide is O=C(NCCN1C(=O)S/C(=C\c2ccccc2Cl)C1=O)c1ccc2nc[nH]c2c1.
What is the InChIKey of N-[2-[(5Z)-5-[(2-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3H-benzimidazole-5-carboxamide?
The InChIKey is DRDRBFJYGYJWBS-YVLHZVERSA-N. The full InChI is InChI=1S/C20H15ClN4O3S/c21-14-4-2-1-3-12(14)10-17-19(27)25(20(28)29-17)8-7-22-18(26)13-5-6-15-16(9-13)24-11-23-15/h1-6,9-11H,7-8H2,(H,22,26)(H,23,24)/b17-10-.
What are the key properties of N-[2-[(5Z)-5-[(2-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3H-benzimidazole-5-carboxamide?
N-[2-[(5Z)-5-[(2-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3H-benzimidazole-5-carboxamide has a molecular weight of 426.89 g/mol, XLogP of 3.68, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(5Z)-5-[(2-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3H-benzimidazole-5-carboxamide is sourced from PubChem (CID 2574729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).