5-[(cyclopentylideneamino)-dihydroxy-λ4-sulfanyl]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-2-oxo-1H-quinoline-3-carboxylic acid

C20H21N3O6S — CID 123746345

IUPAC5-[(cyclopentylideneamino)-dihydroxy-λ4-sulfanyl]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-2-oxo-1H-quinoline-3-carboxylic acid
SMILESCc1noc(C)c1-c1cc(S(O)(O)N=C2CCCC2)c2cc(C(=O)O)c(=O)[nH]c2c1
InChIInChI=1S/C20H21N3O6S/c1-10-18(11(2)29-22-10)12-7-16-14(9-15(20(25)26)19(24)21-16)17(8-12)30(27,28)23-13-5-3-4-6-13/h7-9,27-28H,3-6H2,1-2H3,(H,21,24)(H,25,26)
InChIKeyFZEDQFYCDQQCEF-UHFFFAOYSA-N
MW431.47 g/mol
LogP4.54
Rot. Bonds4

About 5-[(cyclopentylideneamino)-dihydroxy-λ4-sulfanyl]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-2-oxo-1H-quinoline-3-carboxylic acid

5-[(cyclopentylideneamino)-dihydroxy-λ4-sulfanyl]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-2-oxo-1H-quinoline-3-carboxylic acid (PubChem CID 123746345) has the molecular formula C20H21N3O6S and a molecular weight of 431.47 g/mol. Its IUPAC name is 5-[(cyclopentylideneamino)-dihydroxy-λ4-sulfanyl]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-2-oxo-1H-quinoline-3-carboxylic acid.

Molecular Properties

Compound Name5-[(cyclopentylideneamino)-dihydroxy-λ4-sulfanyl]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-2-oxo-1H-quinoline-3-carboxylic acid
PubChem CID123746345
Molecular FormulaC20H21N3O6S
Molecular Weight431.47 g/mol
Exact Mass431.12
IUPAC Name5-[(cyclopentylideneamino)-dihydroxy-λ4-sulfanyl]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-2-oxo-1H-quinoline-3-carboxylic acid
SMILESCc1noc(C)c1-c1cc(S(O)(O)N=C2CCCC2)c2cc(C(=O)O)c(=O)[nH]c2c1
InChIInChI=1S/C20H21N3O6S/c1-10-18(11(2)29-22-10)12-7-16-14(9-15(20(25)26)19(24)21-16)17(8-12)30(27,28)23-13-5-3-4-6-13/h7-9,27-28H,3-6H2,1-2H3,(H,21,24)(H,25,26)
InChIKeyFZEDQFYCDQQCEF-UHFFFAOYSA-N
XLogP4.54
TPSA149.01 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.47
LogP ≤ 54.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(cyclopentylideneamino)-dihydroxy-λ4-sulfanyl]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-2-oxo-1H-quinoline-3-carboxylic acid?
The IUPAC name of 5-[(cyclopentylideneamino)-dihydroxy-λ4-sulfanyl]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-2-oxo-1H-quinoline-3-carboxylic acid (CID 123746345) is 5-[(cyclopentylideneamino)-dihydroxy-λ4-sulfanyl]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-2-oxo-1H-quinoline-3-carboxylic acid.
What is the SMILES notation for 5-[(cyclopentylideneamino)-dihydroxy-λ4-sulfanyl]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-2-oxo-1H-quinoline-3-carboxylic acid?
The canonical SMILES for 5-[(cyclopentylideneamino)-dihydroxy-λ4-sulfanyl]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-2-oxo-1H-quinoline-3-carboxylic acid is Cc1noc(C)c1-c1cc(S(O)(O)N=C2CCCC2)c2cc(C(=O)O)c(=O)[nH]c2c1.
What is the InChIKey of 5-[(cyclopentylideneamino)-dihydroxy-λ4-sulfanyl]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-2-oxo-1H-quinoline-3-carboxylic acid?
The InChIKey is FZEDQFYCDQQCEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O6S/c1-10-18(11(2)29-22-10)12-7-16-14(9-15(20(25)26)19(24)21-16)17(8-12)30(27,28)23-13-5-3-4-6-13/h7-9,27-28H,3-6H2,1-2H3,(H,21,24)(H,25,26).
What are the key properties of 5-[(cyclopentylideneamino)-dihydroxy-λ4-sulfanyl]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-2-oxo-1H-quinoline-3-carboxylic acid?
5-[(cyclopentylideneamino)-dihydroxy-λ4-sulfanyl]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-2-oxo-1H-quinoline-3-carboxylic acid has a molecular weight of 431.47 g/mol, XLogP of 4.54, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(cyclopentylideneamino)-dihydroxy-λ4-sulfanyl]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-2-oxo-1H-quinoline-3-carboxylic acid is sourced from PubChem (CID 123746345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).