3-[(2-chloro-7-methylquinolin-3-yl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one

C14H10ClN3OS2 — CID 4896859

IUPAC3-[(2-chloro-7-methylquinolin-3-yl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCc1ccc2cc(C=NN3C(=O)CSC3=S)c(Cl)nc2c1
InChIInChI=1S/C14H10ClN3OS2/c1-8-2-3-9-5-10(13(15)17-11(9)4-8)6-16-18-12(19)7-21-14(18)20/h2-6H,7H2,1H3
InChIKeyAIDRYIAHHOAEPW-UHFFFAOYSA-N
MW335.84 g/mol
LogP3.39
Rot. Bonds2

About 3-[(2-chloro-7-methylquinolin-3-yl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one

3-[(2-chloro-7-methylquinolin-3-yl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 4896859) has the molecular formula C14H10ClN3OS2 and a molecular weight of 335.84 g/mol. Its IUPAC name is 3-[(2-chloro-7-methylquinolin-3-yl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name3-[(2-chloro-7-methylquinolin-3-yl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID4896859
Molecular FormulaC14H10ClN3OS2
Molecular Weight335.84 g/mol
Exact Mass335.00
IUPAC Name3-[(2-chloro-7-methylquinolin-3-yl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCc1ccc2cc(C=NN3C(=O)CSC3=S)c(Cl)nc2c1
InChIInChI=1S/C14H10ClN3OS2/c1-8-2-3-9-5-10(13(15)17-11(9)4-8)6-16-18-12(19)7-21-14(18)20/h2-6H,7H2,1H3
InChIKeyAIDRYIAHHOAEPW-UHFFFAOYSA-N
XLogP3.39
TPSA45.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.84
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'rhod_sat_A(33)', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-chloro-7-methylquinolin-3-yl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of 3-[(2-chloro-7-methylquinolin-3-yl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 4896859) is 3-[(2-chloro-7-methylquinolin-3-yl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for 3-[(2-chloro-7-methylquinolin-3-yl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for 3-[(2-chloro-7-methylquinolin-3-yl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one is Cc1ccc2cc(C=NN3C(=O)CSC3=S)c(Cl)nc2c1.
What is the InChIKey of 3-[(2-chloro-7-methylquinolin-3-yl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is AIDRYIAHHOAEPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10ClN3OS2/c1-8-2-3-9-5-10(13(15)17-11(9)4-8)6-16-18-12(19)7-21-14(18)20/h2-6H,7H2,1H3.
What are the key properties of 3-[(2-chloro-7-methylquinolin-3-yl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one?
3-[(2-chloro-7-methylquinolin-3-yl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 335.84 g/mol, XLogP of 3.39, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chloro-7-methylquinolin-3-yl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 4896859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).