(5Z)-2-(2-chloro-4-fluoro-5-methylphenyl)imino-5-(quinolin-6-ylmethylidene)-1,3-thiazolidin-4-one

C20H13ClFN3OS — CID 135512054

IUPAC(5Z)-2-(2-chloro-4-fluoro-5-methylphenyl)imino-5-(quinolin-6-ylmethylidene)-1,3-thiazolidin-4-one
SMILESCc1cc(/N=C2\NC(=O)/C(=C/c3ccc4ncccc4c3)S2)c(Cl)cc1F
InChIInChI=1S/C20H13ClFN3OS/c1-11-7-17(14(21)10-15(11)22)24-20-25-19(26)18(27-20)9-12-4-5-16-13(8-12)3-2-6-23-16/h2-10H,1H3,(H,24,25,26)/b18-9-
InChIKeyVJAHLUZNTNLKQU-NVMNQCDNSA-N
MW397.86 g/mol
LogP5.23
Rot. Bonds2

About (5Z)-2-(2-chloro-4-fluoro-5-methylphenyl)imino-5-(quinolin-6-ylmethylidene)-1,3-thiazolidin-4-one

(5Z)-2-(2-chloro-4-fluoro-5-methylphenyl)imino-5-(quinolin-6-ylmethylidene)-1,3-thiazolidin-4-one (PubChem CID 135512054) has the molecular formula C20H13ClFN3OS and a molecular weight of 397.86 g/mol. Its IUPAC name is (5Z)-2-(2-chloro-4-fluoro-5-methylphenyl)imino-5-(quinolin-6-ylmethylidene)-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-2-(2-chloro-4-fluoro-5-methylphenyl)imino-5-(quinolin-6-ylmethylidene)-1,3-thiazolidin-4-one
PubChem CID135512054
Molecular FormulaC20H13ClFN3OS
Molecular Weight397.86 g/mol
Exact Mass397.05
IUPAC Name(5Z)-2-(2-chloro-4-fluoro-5-methylphenyl)imino-5-(quinolin-6-ylmethylidene)-1,3-thiazolidin-4-one
SMILESCc1cc(/N=C2\NC(=O)/C(=C/c3ccc4ncccc4c3)S2)c(Cl)cc1F
InChIInChI=1S/C20H13ClFN3OS/c1-11-7-17(14(21)10-15(11)22)24-20-25-19(26)18(27-20)9-12-4-5-16-13(8-12)3-2-6-23-16/h2-10H,1H3,(H,24,25,26)/b18-9-
InChIKeyVJAHLUZNTNLKQU-NVMNQCDNSA-N
XLogP5.23
TPSA54.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.86
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (5Z)-2-(2-chloro-4-fluoro-5-methylphenyl)imino-5-(quinolin-6-ylmethylidene)-1,3-thiazolidin-4-one with MolForge

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Related Compounds

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
Gsk-626616
CID 135416229
ROCHE screening, 69
CID 135950077
ROCHE screening, 67
CID 135950079
Sdccgrch-0000125.P001
CID 135495115
Sdccgrch-0000205.P001
CID 135950076
(5Z)-2-amino-5-(quinolin-6-ylmethylidene)-1,3-thiazol-4-one
CID 137629708
(5Z)-2-(5-amino-2-chlorophenyl)imino-5-(quinolin-6-ylmethylidene)-1,3-thiazolidin-4-one
CID 136059507
(5Z)-2-butylimino-5-(quinolin-6-ylmethylidene)-1,3-thiazolidin-4-one
CID 135950071

Frequently Asked Questions

What is the IUPAC name of (5Z)-2-(2-chloro-4-fluoro-5-methylphenyl)imino-5-(quinolin-6-ylmethylidene)-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-2-(2-chloro-4-fluoro-5-methylphenyl)imino-5-(quinolin-6-ylmethylidene)-1,3-thiazolidin-4-one (CID 135512054) is (5Z)-2-(2-chloro-4-fluoro-5-methylphenyl)imino-5-(quinolin-6-ylmethylidene)-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-2-(2-chloro-4-fluoro-5-methylphenyl)imino-5-(quinolin-6-ylmethylidene)-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-2-(2-chloro-4-fluoro-5-methylphenyl)imino-5-(quinolin-6-ylmethylidene)-1,3-thiazolidin-4-one is Cc1cc(/N=C2\NC(=O)/C(=C/c3ccc4ncccc4c3)S2)c(Cl)cc1F.
What is the InChIKey of (5Z)-2-(2-chloro-4-fluoro-5-methylphenyl)imino-5-(quinolin-6-ylmethylidene)-1,3-thiazolidin-4-one?
The InChIKey is VJAHLUZNTNLKQU-NVMNQCDNSA-N. The full InChI is InChI=1S/C20H13ClFN3OS/c1-11-7-17(14(21)10-15(11)22)24-20-25-19(26)18(27-20)9-12-4-5-16-13(8-12)3-2-6-23-16/h2-10H,1H3,(H,24,25,26)/b18-9-.
What are the key properties of (5Z)-2-(2-chloro-4-fluoro-5-methylphenyl)imino-5-(quinolin-6-ylmethylidene)-1,3-thiazolidin-4-one?
(5Z)-2-(2-chloro-4-fluoro-5-methylphenyl)imino-5-(quinolin-6-ylmethylidene)-1,3-thiazolidin-4-one has a molecular weight of 397.86 g/mol, XLogP of 5.23, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-2-(2-chloro-4-fluoro-5-methylphenyl)imino-5-(quinolin-6-ylmethylidene)-1,3-thiazolidin-4-one is sourced from PubChem (CID 135512054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).