4-[6-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]benzimidazol-1-yl]cyclohexane-1-carboxylic acid

C18H17N3O4S — CID 10474369

IUPAC4-[6-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]benzimidazol-1-yl]cyclohexane-1-carboxylic acid
SMILESO=C1NC(=O)/C(=C\c2ccc3ncn(C4CCC(C(=O)O)CC4)c3c2)S1
InChIInChI=1S/C18H17N3O4S/c22-16-15(26-18(25)20-16)8-10-1-6-13-14(7-10)21(9-19-13)12-4-2-11(3-5-12)17(23)24/h1,6-9,11-12H,2-5H2,(H,23,24)(H,20,22,25)/b15-8+
InChIKeyMOZTXPZQYHNCJW-OVCLIPMQSA-N
MW371.42 g/mol
LogP3.18
Rot. Bonds3

About 4-[6-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]benzimidazol-1-yl]cyclohexane-1-carboxylic acid

4-[6-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]benzimidazol-1-yl]cyclohexane-1-carboxylic acid (PubChem CID 10474369) has the molecular formula C18H17N3O4S and a molecular weight of 371.42 g/mol. Its IUPAC name is 4-[6-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]benzimidazol-1-yl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[6-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]benzimidazol-1-yl]cyclohexane-1-carboxylic acid
PubChem CID10474369
Molecular FormulaC18H17N3O4S
Molecular Weight371.42 g/mol
Exact Mass371.09
IUPAC Name4-[6-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]benzimidazol-1-yl]cyclohexane-1-carboxylic acid
SMILESO=C1NC(=O)/C(=C\c2ccc3ncn(C4CCC(C(=O)O)CC4)c3c2)S1
InChIInChI=1S/C18H17N3O4S/c22-16-15(26-18(25)20-16)8-10-1-6-13-14(7-10)21(9-19-13)12-4-2-11(3-5-12)17(23)24/h1,6-9,11-12H,2-5H2,(H,23,24)(H,20,22,25)/b15-8+
InChIKeyMOZTXPZQYHNCJW-OVCLIPMQSA-N
XLogP3.18
TPSA101.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.42
LogP ≤ 53.18
H-Bond Donors ≤ 52
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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Related Compounds

(5Z)-5-[[3-[4-(4-piperidin-1-ylpiperidin-1-yl)phenyl]benzimidazol-5-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 71549110
4-(benzimidazol-1-yl)cyclohexane-1-carboxylic acid
CID 82513545
5-[[3-[4-(4-morpholin-4-ylpiperidin-1-yl)phenyl]benzimidazol-5-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 78107806
1-(3-cyclopropylbenzimidazol-5-yl)ethanone
CID 83880677
5-(quinazolin-6-ylmethylidene)-1,3-thiazolidine-2,4-dione
CID 141171084
5-(quinolin-6-ylmethylidene)-1,3-thiazolidine-2,4-dione;2,2,2-trifluoroacetic acid
CID 173069409
(5Z)-5-[(3,4-dihydroxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 2243892
5-[[3-[4-(4,4-difluoropiperidin-1-yl)phenyl]benzimidazol-5-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 78107754
5-[[3-(cyclopropylmethyl)benzimidazol-5-yl]methylidene]-2-(2,6-dichlorophenyl)imino-1,3-thiazolidin-4-one
CID 136500404
cyclopropyl-(1-cyclopropylbenzimidazol-5-yl)methanone
CID 82494686
(5Z)-5-[(4-phenylquinazolin-6-yl)methylidene]-1,3-thiazolidine-2,4-dione
CID 11616947
(5Z)-5-[[3-[3-(2-morpholin-4-ylethoxy)phenyl]benzimidazol-5-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 89494105

Frequently Asked Questions

What is the IUPAC name of 4-[6-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]benzimidazol-1-yl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[6-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]benzimidazol-1-yl]cyclohexane-1-carboxylic acid (CID 10474369) is 4-[6-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]benzimidazol-1-yl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[6-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]benzimidazol-1-yl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[6-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]benzimidazol-1-yl]cyclohexane-1-carboxylic acid is O=C1NC(=O)/C(=C\c2ccc3ncn(C4CCC(C(=O)O)CC4)c3c2)S1.
What is the InChIKey of 4-[6-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]benzimidazol-1-yl]cyclohexane-1-carboxylic acid?
The InChIKey is MOZTXPZQYHNCJW-OVCLIPMQSA-N. The full InChI is InChI=1S/C18H17N3O4S/c22-16-15(26-18(25)20-16)8-10-1-6-13-14(7-10)21(9-19-13)12-4-2-11(3-5-12)17(23)24/h1,6-9,11-12H,2-5H2,(H,23,24)(H,20,22,25)/b15-8+.
What are the key properties of 4-[6-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]benzimidazol-1-yl]cyclohexane-1-carboxylic acid?
4-[6-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]benzimidazol-1-yl]cyclohexane-1-carboxylic acid has a molecular weight of 371.42 g/mol, XLogP of 3.18, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]benzimidazol-1-yl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 10474369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).