ethyl 2-[2-[(Z)-tert-butylsulfinyliminomethyl]-4,6-dichlorophenyl]sulfanylpyridine-3-carboxylate

C19H20Cl2N2O3S2 — CID 130298461

IUPACethyl 2-[2-[(Z)-tert-butylsulfinyliminomethyl]-4,6-dichlorophenyl]sulfanylpyridine-3-carboxylate
SMILESCCOC(=O)c1cccnc1Sc1c(Cl)cc(Cl)cc1/C=N\S(=O)C(C)(C)C
InChIInChI=1S/C19H20Cl2N2O3S2/c1-5-26-18(24)14-7-6-8-22-17(14)27-16-12(9-13(20)10-15(16)21)11-23-28(25)19(2,3)4/h6-11H,5H2,1-4H3/b23-11-
InChIKeyXANOAWJBKCYKTR-KSEXSDGBSA-N
MW459.42 g/mol
LogP5.60
Rot. Bonds6

About ethyl 2-[2-[(Z)-tert-butylsulfinyliminomethyl]-4,6-dichlorophenyl]sulfanylpyridine-3-carboxylate

ethyl 2-[2-[(Z)-tert-butylsulfinyliminomethyl]-4,6-dichlorophenyl]sulfanylpyridine-3-carboxylate (PubChem CID 130298461) has the molecular formula C19H20Cl2N2O3S2 and a molecular weight of 459.42 g/mol. Its IUPAC name is ethyl 2-[2-[(Z)-tert-butylsulfinyliminomethyl]-4,6-dichlorophenyl]sulfanylpyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[2-[(Z)-tert-butylsulfinyliminomethyl]-4,6-dichlorophenyl]sulfanylpyridine-3-carboxylate
PubChem CID130298461
Molecular FormulaC19H20Cl2N2O3S2
Molecular Weight459.42 g/mol
Exact Mass458.03
IUPAC Nameethyl 2-[2-[(Z)-tert-butylsulfinyliminomethyl]-4,6-dichlorophenyl]sulfanylpyridine-3-carboxylate
SMILESCCOC(=O)c1cccnc1Sc1c(Cl)cc(Cl)cc1/C=N\S(=O)C(C)(C)C
InChIInChI=1S/C19H20Cl2N2O3S2/c1-5-26-18(24)14-7-6-8-22-17(14)27-16-12(9-13(20)10-15(16)21)11-23-28(25)19(2,3)4/h6-11H,5H2,1-4H3/b23-11-
InChIKeyXANOAWJBKCYKTR-KSEXSDGBSA-N
XLogP5.60
TPSA68.62 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.42
LogP ≤ 55.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl 2-[2-[(Z)-tert-butylsulfinyliminomethyl]-4,6-dichlorophenyl]sulfanylpyridine-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 2-[2-(tert-butylsulfinyliminomethyl)-6-chloro-3-morpholin-4-ylphenyl]sulfanylpyridine-3-carboxylate
CID 140804715
ethyl 2-[4-bromo-2-[(Z)-tert-butylsulfinyliminomethyl]-6-(trifluoromethyl)phenyl]sulfanylbenzoate
CID 130298453
methyl 2-[2-[(Z)-tert-butylsulfinyliminomethyl]-4-ethylphenyl]sulfanylbenzoate
CID 129079363
ethyl 2-[(4-methylphenyl)methylsulfanyl]pyridine-3-carboxylate
CID 3336540
ethyl 3-amino-2-[(3-bromo-2-pyridinyl)sulfanyl]benzoate
CID 115935990
3-[(3-ethoxycarbonyl-2-pyridinyl)sulfanyl]propanoic acid
CID 24693927
tert-butyl-[[3-chloro-4-[(3-methoxycarbonyl-2-pyridinyl)sulfanyl]phenyl]methylideneamino]-oxidosulfanium
CID 175543556
methyl 5-amino-2-[(3-bromo-2-pyridinyl)sulfanyl]-3-chlorobenzoate
CID 107198752
ethyl 2-(2-chlorophenyl)pyridine-3-carboxylate
CID 54268736
ethyl 5-amino-3-chloro-2-pyridin-4-ylsulfanylbenzoate
CID 107198798
ethyl 3,5-dichloro-2-methylbenzoate
CID 82883321
ethyl 2-(tert-butylamino)pyridine-3-carboxylate
CID 90095757

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[(Z)-tert-butylsulfinyliminomethyl]-4,6-dichlorophenyl]sulfanylpyridine-3-carboxylate?
The IUPAC name of ethyl 2-[2-[(Z)-tert-butylsulfinyliminomethyl]-4,6-dichlorophenyl]sulfanylpyridine-3-carboxylate (CID 130298461) is ethyl 2-[2-[(Z)-tert-butylsulfinyliminomethyl]-4,6-dichlorophenyl]sulfanylpyridine-3-carboxylate.
What is the SMILES notation for ethyl 2-[2-[(Z)-tert-butylsulfinyliminomethyl]-4,6-dichlorophenyl]sulfanylpyridine-3-carboxylate?
The canonical SMILES for ethyl 2-[2-[(Z)-tert-butylsulfinyliminomethyl]-4,6-dichlorophenyl]sulfanylpyridine-3-carboxylate is CCOC(=O)c1cccnc1Sc1c(Cl)cc(Cl)cc1/C=N\S(=O)C(C)(C)C.
What is the InChIKey of ethyl 2-[2-[(Z)-tert-butylsulfinyliminomethyl]-4,6-dichlorophenyl]sulfanylpyridine-3-carboxylate?
The InChIKey is XANOAWJBKCYKTR-KSEXSDGBSA-N. The full InChI is InChI=1S/C19H20Cl2N2O3S2/c1-5-26-18(24)14-7-6-8-22-17(14)27-16-12(9-13(20)10-15(16)21)11-23-28(25)19(2,3)4/h6-11H,5H2,1-4H3/b23-11-.
What are the key properties of ethyl 2-[2-[(Z)-tert-butylsulfinyliminomethyl]-4,6-dichlorophenyl]sulfanylpyridine-3-carboxylate?
ethyl 2-[2-[(Z)-tert-butylsulfinyliminomethyl]-4,6-dichlorophenyl]sulfanylpyridine-3-carboxylate has a molecular weight of 459.42 g/mol, XLogP of 5.60, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[(Z)-tert-butylsulfinyliminomethyl]-4,6-dichlorophenyl]sulfanylpyridine-3-carboxylate is sourced from PubChem (CID 130298461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).