[2-oxo-2-[2-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)ethylamino]ethyl] 2-chloro-4,6-dimethylpyridine-3-carboxylate

C15H16ClN3O4S2 — CID 8511508

IUPAC[2-oxo-2-[2-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)ethylamino]ethyl] 2-chloro-4,6-dimethylpyridine-3-carboxylate
SMILESCc1cc(C)c(C(=O)OCC(=O)NCCN2C(=O)CSC2=S)c(Cl)n1
InChIInChI=1S/C15H16ClN3O4S2/c1-8-5-9(2)18-13(16)12(8)14(22)23-6-10(20)17-3-4-19-11(21)7-25-15(19)24/h5H,3-4,6-7H2,1-2H3,(H,17,20)
InChIKeyZWDSVMQESQRFAY-UHFFFAOYSA-N
MW401.90 g/mol
LogP1.49
Rot. Bonds6

About [2-oxo-2-[2-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)ethylamino]ethyl] 2-chloro-4,6-dimethylpyridine-3-carboxylate

[2-oxo-2-[2-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)ethylamino]ethyl] 2-chloro-4,6-dimethylpyridine-3-carboxylate (PubChem CID 8511508) has the molecular formula C15H16ClN3O4S2 and a molecular weight of 401.90 g/mol. Its IUPAC name is [2-oxo-2-[2-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)ethylamino]ethyl] 2-chloro-4,6-dimethylpyridine-3-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-[2-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)ethylamino]ethyl] 2-chloro-4,6-dimethylpyridine-3-carboxylate
PubChem CID8511508
Molecular FormulaC15H16ClN3O4S2
Molecular Weight401.90 g/mol
Exact Mass401.03
IUPAC Name[2-oxo-2-[2-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)ethylamino]ethyl] 2-chloro-4,6-dimethylpyridine-3-carboxylate
SMILESCc1cc(C)c(C(=O)OCC(=O)NCCN2C(=O)CSC2=S)c(Cl)n1
InChIInChI=1S/C15H16ClN3O4S2/c1-8-5-9(2)18-13(16)12(8)14(22)23-6-10(20)17-3-4-19-11(21)7-25-15(19)24/h5H,3-4,6-7H2,1-2H3,(H,17,20)
InChIKeyZWDSVMQESQRFAY-UHFFFAOYSA-N
XLogP1.49
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.90
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

[2-oxo-2-[2-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)ethylamino]ethyl] 3-methylbenzoate
CID 2625083
[2-oxo-2-[2-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)ethylamino]ethyl] 2-(4-chloro-2-methylphenoxy)acetate
CID 7779688
[2-oxo-2-[2-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)ethylamino]ethyl] 3-aminopyrazine-2-carboxylate
CID 2625595
[2-(2-cyanoethylamino)-2-oxoethyl] 2-chloro-4,6-dimethylpyridine-3-carboxylate
CID 8511483
[2-oxo-2-[2-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)ethylamino]ethyl] 3-hydroxybenzoate
CID 2624987
[2-oxo-2-[2-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)ethylamino]ethyl] 4-acetyl-1H-pyrrole-2-carboxylate
CID 9386054
[2-oxo-2-[2-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)ethylamino]ethyl] 2-(2-methylphenoxy)acetate
CID 8704927
[2-oxo-2-[2-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)ethylamino]ethyl] 4-propan-2-yloxybenzoate
CID 2625173
[2-oxo-2-[2-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)ethylamino]ethyl] 4-(diethylamino)benzoate
CID 7260755
[2-oxo-2-[2-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)ethylamino]ethyl] 2-(5-chloro-2-methoxyphenyl)acetate
CID 8616299
[2-oxo-2-[2-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)ethylamino]ethyl] 3-(2-methylphenoxy)propanoate
CID 7842006
[2-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoethyl] 2-methylquinoline-4-carboxylate
CID 7648236

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[2-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)ethylamino]ethyl] 2-chloro-4,6-dimethylpyridine-3-carboxylate?
The IUPAC name of [2-oxo-2-[2-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)ethylamino]ethyl] 2-chloro-4,6-dimethylpyridine-3-carboxylate (CID 8511508) is [2-oxo-2-[2-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)ethylamino]ethyl] 2-chloro-4,6-dimethylpyridine-3-carboxylate.
What is the SMILES notation for [2-oxo-2-[2-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)ethylamino]ethyl] 2-chloro-4,6-dimethylpyridine-3-carboxylate?
The canonical SMILES for [2-oxo-2-[2-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)ethylamino]ethyl] 2-chloro-4,6-dimethylpyridine-3-carboxylate is Cc1cc(C)c(C(=O)OCC(=O)NCCN2C(=O)CSC2=S)c(Cl)n1.
What is the InChIKey of [2-oxo-2-[2-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)ethylamino]ethyl] 2-chloro-4,6-dimethylpyridine-3-carboxylate?
The InChIKey is ZWDSVMQESQRFAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClN3O4S2/c1-8-5-9(2)18-13(16)12(8)14(22)23-6-10(20)17-3-4-19-11(21)7-25-15(19)24/h5H,3-4,6-7H2,1-2H3,(H,17,20).
What are the key properties of [2-oxo-2-[2-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)ethylamino]ethyl] 2-chloro-4,6-dimethylpyridine-3-carboxylate?
[2-oxo-2-[2-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)ethylamino]ethyl] 2-chloro-4,6-dimethylpyridine-3-carboxylate has a molecular weight of 401.90 g/mol, XLogP of 1.49, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[2-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)ethylamino]ethyl] 2-chloro-4,6-dimethylpyridine-3-carboxylate is sourced from PubChem (CID 8511508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).