N-(3-chlorophenyl)-2-[5-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide

C21H17ClN4O4S — CID 5132537

IUPACN-(3-chlorophenyl)-2-[5-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
SMILESCn1c(=O)n(C)c2cc(C=C3SC(=O)N(CC(=O)Nc4cccc(Cl)c4)C3=O)ccc21
InChIInChI=1S/C21H17ClN4O4S/c1-24-15-7-6-12(8-16(15)25(2)20(24)29)9-17-19(28)26(21(30)31-17)11-18(27)23-14-5-3-4-13(22)10-14/h3-10H,11H2,1-2H3,(H,23,27)
InChIKeySVNXLNJSDZNAOF-UHFFFAOYSA-N
MW456.91 g/mol
LogP3.21
Rot. Bonds4

About N-(3-chlorophenyl)-2-[5-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide

N-(3-chlorophenyl)-2-[5-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide (PubChem CID 5132537) has the molecular formula C21H17ClN4O4S and a molecular weight of 456.91 g/mol. Its IUPAC name is N-(3-chlorophenyl)-2-[5-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide.

Molecular Properties

Compound NameN-(3-chlorophenyl)-2-[5-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
PubChem CID5132537
Molecular FormulaC21H17ClN4O4S
Molecular Weight456.91 g/mol
Exact Mass456.07
IUPAC NameN-(3-chlorophenyl)-2-[5-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
SMILESCn1c(=O)n(C)c2cc(C=C3SC(=O)N(CC(=O)Nc4cccc(Cl)c4)C3=O)ccc21
InChIInChI=1S/C21H17ClN4O4S/c1-24-15-7-6-12(8-16(15)25(2)20(24)29)9-17-19(28)26(21(30)31-17)11-18(27)23-14-5-3-4-13(22)10-14/h3-10H,11H2,1-2H3,(H,23,27)
InChIKeySVNXLNJSDZNAOF-UHFFFAOYSA-N
XLogP3.21
TPSA93.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.91
LogP ≤ 53.21
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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Related Compounds

N-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-2-[(5E)-5-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 18773060
N-(3-chlorophenyl)-2-[(5E)-5-[(4-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 124553171
N-(3-chlorophenyl)-2-[(5E)-5-[(3,4-dimethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126175128
N-(3-chlorophenyl)-2-[(5E)-5-[(3-hydroxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126178871
N-(3-chloro-4-methylphenyl)-2-[(5E)-5-[(3-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126184658
2-[(5Z)-5-[(3-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methylphenyl)acetamide
CID 6975044
2-[(5E)-5-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-methoxyphenyl)acetamide
CID 126366413
N-(3-chlorophenyl)-2-[(5E)-2,4-dioxo-5-[(3-phenoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]acetamide
CID 126177326
N-(3-chlorophenyl)-2-[(5E)-5-[(3-ethoxy-4-prop-2-enoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126165538
N-(3-chlorophenyl)-2-[(5E)-5-[(3,4-diethoxy-5-iodophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126171461
N-(3-chlorophenyl)-2-[(5E)-5-[(5-methylthiophen-2-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126173340
2-[(5Z)-5-[[4-[(2S)-butan-2-yl]oxy-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-chlorophenyl)acetamide
CID 126176696

Frequently Asked Questions

What is the IUPAC name of N-(3-chlorophenyl)-2-[5-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide?
The IUPAC name of N-(3-chlorophenyl)-2-[5-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide (CID 5132537) is N-(3-chlorophenyl)-2-[5-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide.
What is the SMILES notation for N-(3-chlorophenyl)-2-[5-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide?
The canonical SMILES for N-(3-chlorophenyl)-2-[5-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide is Cn1c(=O)n(C)c2cc(C=C3SC(=O)N(CC(=O)Nc4cccc(Cl)c4)C3=O)ccc21.
What is the InChIKey of N-(3-chlorophenyl)-2-[5-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide?
The InChIKey is SVNXLNJSDZNAOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClN4O4S/c1-24-15-7-6-12(8-16(15)25(2)20(24)29)9-17-19(28)26(21(30)31-17)11-18(27)23-14-5-3-4-13(22)10-14/h3-10H,11H2,1-2H3,(H,23,27).
What are the key properties of N-(3-chlorophenyl)-2-[5-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide?
N-(3-chlorophenyl)-2-[5-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide has a molecular weight of 456.91 g/mol, XLogP of 3.21, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chlorophenyl)-2-[5-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide is sourced from PubChem (CID 5132537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).