(5Z)-2-butylimino-5-(quinolin-6-ylmethylidene)-1,3-thiazolidin-4-one

C17H17N3OS — CID 135950071

IUPAC(5Z)-2-butylimino-5-(quinolin-6-ylmethylidene)-1,3-thiazolidin-4-one
SMILESCCCC/N=C1\NC(=O)/C(=C/c2ccc3ncccc3c2)S1
InChIInChI=1S/C17H17N3OS/c1-2-3-8-19-17-20-16(21)15(22-17)11-12-6-7-14-13(10-12)5-4-9-18-14/h4-7,9-11H,2-3,8H2,1H3,(H,19,20,21)/b15-11-
InChIKeyMULHGWOKCNVHOA-PTNGSMBKSA-N
MW311.41 g/mol
LogP3.59
Rot. Bonds4

About (5Z)-2-butylimino-5-(quinolin-6-ylmethylidene)-1,3-thiazolidin-4-one

(5Z)-2-butylimino-5-(quinolin-6-ylmethylidene)-1,3-thiazolidin-4-one (PubChem CID 135950071) has the molecular formula C17H17N3OS and a molecular weight of 311.41 g/mol. Its IUPAC name is (5Z)-2-butylimino-5-(quinolin-6-ylmethylidene)-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-2-butylimino-5-(quinolin-6-ylmethylidene)-1,3-thiazolidin-4-one
PubChem CID135950071
Molecular FormulaC17H17N3OS
Molecular Weight311.41 g/mol
Exact Mass311.11
IUPAC Name(5Z)-2-butylimino-5-(quinolin-6-ylmethylidene)-1,3-thiazolidin-4-one
SMILESCCCC/N=C1\NC(=O)/C(=C/c2ccc3ncccc3c2)S1
InChIInChI=1S/C17H17N3OS/c1-2-3-8-19-17-20-16(21)15(22-17)11-12-6-7-14-13(10-12)5-4-9-18-14/h4-7,9-11H,2-3,8H2,1H3,(H,19,20,21)/b15-11-
InChIKeyMULHGWOKCNVHOA-PTNGSMBKSA-N
XLogP3.59
TPSA54.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.41
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

Gsk-1059615
CID 23582824
(5e)-5-(Quinolin-6-Ylmethylidene)-2-[(Thiophen-2-Ylmethyl)amino]-1,3-Thiazol-4(5h)-One
CID 135398497
(5Z)-5-(quinolin-6-ylmethylidene)-2-[(thiophen-2-ylmethyl)amino]-1,3-thiazol-4(5H)-one
CID 135400873
ROCHE screening, 66
CID 135407456
ROCHE screening, 64
CID 135475857
(Z)-2-((1R,2S)-2-phenylcyclopropylamino)-5-(quinolin-6-ylmethylene)thiazol-4(5H)-one
CID 135611170
ROCHE screening, 68
CID 135950082
(2E,5Z)-5-((1-methyl-1H-pyrrol-2-yl)methylene)-2-(p-tolylimino)thiazolidin-4-one
CID 135444306
(5Z)-2-(2-methylanilino)-5-[(1-methylpyrrol-2-yl)methylidene]-1,3-thiazol-4-one
CID 135535982
(2E,5Z)-2-((2,4-dimethylphenyl)imino)-5-((1-methyl-1H-pyrrol-2-yl)methylene)thiazolidin-4-one
CID 135628212
ROCHE screening, 69
CID 135950077
ROCHE screening, 67
CID 135950079

Frequently Asked Questions

What is the IUPAC name of (5Z)-2-butylimino-5-(quinolin-6-ylmethylidene)-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-2-butylimino-5-(quinolin-6-ylmethylidene)-1,3-thiazolidin-4-one (CID 135950071) is (5Z)-2-butylimino-5-(quinolin-6-ylmethylidene)-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-2-butylimino-5-(quinolin-6-ylmethylidene)-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-2-butylimino-5-(quinolin-6-ylmethylidene)-1,3-thiazolidin-4-one is CCCC/N=C1\NC(=O)/C(=C/c2ccc3ncccc3c2)S1.
What is the InChIKey of (5Z)-2-butylimino-5-(quinolin-6-ylmethylidene)-1,3-thiazolidin-4-one?
The InChIKey is MULHGWOKCNVHOA-PTNGSMBKSA-N. The full InChI is InChI=1S/C17H17N3OS/c1-2-3-8-19-17-20-16(21)15(22-17)11-12-6-7-14-13(10-12)5-4-9-18-14/h4-7,9-11H,2-3,8H2,1H3,(H,19,20,21)/b15-11-.
What are the key properties of (5Z)-2-butylimino-5-(quinolin-6-ylmethylidene)-1,3-thiazolidin-4-one?
(5Z)-2-butylimino-5-(quinolin-6-ylmethylidene)-1,3-thiazolidin-4-one has a molecular weight of 311.41 g/mol, XLogP of 3.59, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-2-butylimino-5-(quinolin-6-ylmethylidene)-1,3-thiazolidin-4-one is sourced from PubChem (CID 135950071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).