(2Z,5Z)-3-ethyl-2-(1-methylpyridin-1-ium-2-yl)imino-5-(1-methylquinolin-2-ylidene)-1,3-thiazolidin-4-one

C21H21N4OS+ — CID 11847498

IUPAC(2Z,5Z)-3-ethyl-2-(1-methylpyridin-1-ium-2-yl)imino-5-(1-methylquinolin-2-ylidene)-1,3-thiazolidin-4-one
SMILESCCN1C(=O)/C(=C2\C=Cc3ccccc3N2C)S/C1=N\c1cccc[n+]1C
InChIInChI=1S/C21H21N4OS/c1-4-25-20(26)19(27-21(25)22-18-11-7-8-14-23(18)2)17-13-12-15-9-5-6-10-16(15)24(17)3/h5-14H,4H2,1-3H3/q+1/b19-17-
InChIKeyPIFIMZDHUDQUCO-ZPHPHTNESA-N
MW377.49 g/mol
LogP3.47
Rot. Bonds2

About (2Z,5Z)-3-ethyl-2-(1-methylpyridin-1-ium-2-yl)imino-5-(1-methylquinolin-2-ylidene)-1,3-thiazolidin-4-one

(2Z,5Z)-3-ethyl-2-(1-methylpyridin-1-ium-2-yl)imino-5-(1-methylquinolin-2-ylidene)-1,3-thiazolidin-4-one (PubChem CID 11847498) has the molecular formula C21H21N4OS+ and a molecular weight of 377.49 g/mol. Its IUPAC name is (2Z,5Z)-3-ethyl-2-(1-methylpyridin-1-ium-2-yl)imino-5-(1-methylquinolin-2-ylidene)-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(2Z,5Z)-3-ethyl-2-(1-methylpyridin-1-ium-2-yl)imino-5-(1-methylquinolin-2-ylidene)-1,3-thiazolidin-4-one
PubChem CID11847498
Molecular FormulaC21H21N4OS+
Molecular Weight377.49 g/mol
Exact Mass377.14
IUPAC Name(2Z,5Z)-3-ethyl-2-(1-methylpyridin-1-ium-2-yl)imino-5-(1-methylquinolin-2-ylidene)-1,3-thiazolidin-4-one
SMILESCCN1C(=O)/C(=C2\C=Cc3ccccc3N2C)S/C1=N\c1cccc[n+]1C
InChIInChI=1S/C21H21N4OS/c1-4-25-20(26)19(27-21(25)22-18-11-7-8-14-23(18)2)17-13-12-15-9-5-6-10-16(15)24(17)3/h5-14H,4H2,1-3H3/q+1/b19-17-
InChIKeyPIFIMZDHUDQUCO-ZPHPHTNESA-N
XLogP3.47
TPSA39.79 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.49
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_J(3)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2Z,5Z)-3-ethyl-2-(1-methylpyridin-1-ium-2-yl)imino-5-(1-methylquinolin-2-ylidene)-1,3-thiazolidin-4-one?
The IUPAC name of (2Z,5Z)-3-ethyl-2-(1-methylpyridin-1-ium-2-yl)imino-5-(1-methylquinolin-2-ylidene)-1,3-thiazolidin-4-one (CID 11847498) is (2Z,5Z)-3-ethyl-2-(1-methylpyridin-1-ium-2-yl)imino-5-(1-methylquinolin-2-ylidene)-1,3-thiazolidin-4-one.
What is the SMILES notation for (2Z,5Z)-3-ethyl-2-(1-methylpyridin-1-ium-2-yl)imino-5-(1-methylquinolin-2-ylidene)-1,3-thiazolidin-4-one?
The canonical SMILES for (2Z,5Z)-3-ethyl-2-(1-methylpyridin-1-ium-2-yl)imino-5-(1-methylquinolin-2-ylidene)-1,3-thiazolidin-4-one is CCN1C(=O)/C(=C2\C=Cc3ccccc3N2C)S/C1=N\c1cccc[n+]1C.
What is the InChIKey of (2Z,5Z)-3-ethyl-2-(1-methylpyridin-1-ium-2-yl)imino-5-(1-methylquinolin-2-ylidene)-1,3-thiazolidin-4-one?
The InChIKey is PIFIMZDHUDQUCO-ZPHPHTNESA-N. The full InChI is InChI=1S/C21H21N4OS/c1-4-25-20(26)19(27-21(25)22-18-11-7-8-14-23(18)2)17-13-12-15-9-5-6-10-16(15)24(17)3/h5-14H,4H2,1-3H3/q+1/b19-17-.
What are the key properties of (2Z,5Z)-3-ethyl-2-(1-methylpyridin-1-ium-2-yl)imino-5-(1-methylquinolin-2-ylidene)-1,3-thiazolidin-4-one?
(2Z,5Z)-3-ethyl-2-(1-methylpyridin-1-ium-2-yl)imino-5-(1-methylquinolin-2-ylidene)-1,3-thiazolidin-4-one has a molecular weight of 377.49 g/mol, XLogP of 3.47, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,5Z)-3-ethyl-2-(1-methylpyridin-1-ium-2-yl)imino-5-(1-methylquinolin-2-ylidene)-1,3-thiazolidin-4-one is sourced from PubChem (CID 11847498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).