ethyl 3-(2-chloro-3-pyridinyl)-3-hydroxy-2-[(3-pyridin-3-ylsulfanylphenyl)diazenyl]prop-2-enoate;ethyl 3-(2-chloro-3-pyridinyl)-3-oxopropanoate;3-pyridin-3-ylsulfanylaniline

C42H37Cl2N7O6S2 — CID 159482444

IUPACethyl 3-(2-chloro-3-pyridinyl)-3-hydroxy-2-[(3-pyridin-3-ylsulfanylphenyl)diazenyl]prop-2-enoate;ethyl 3-(2-chloro-3-pyridinyl)-3-oxopropanoate;3-pyridin-3-ylsulfanylaniline
SMILESCCOC(=O)C(/N=N/c1cccc(Sc2cccnc2)c1)=C(O)c1cccnc1Cl.CCOC(=O)CC(=O)c1cccnc1Cl.Nc1cccc(Sc2cccnc2)c1
InChIInChI=1S/C21H17ClN4O3S.C11H10N2S.C10H10ClNO3/c1-2-29-21(28)18(19(27)17-9-5-11-24-20(17)22)26-25-14-6-3-7-15(12-14)30-16-8-4-10-23-13-16;12-9-3-1-4-10(7-9)14-11-5-2-6-13-8-11;1-2-15-9(14)6-8(13)7-4-3-5-12-10(7)11/h3-13,27H,2H2,1H3;1-8H,12H2;3-5H,2,6H2,1H3/b19-18?,26-25+;;
InChIKeyRBOJSLZLNHSMTR-WERVMYFTSA-N
MW870.84 g/mol
LogP10.54
Rot. Bonds13

About ethyl 3-(2-chloro-3-pyridinyl)-3-hydroxy-2-[(3-pyridin-3-ylsulfanylphenyl)diazenyl]prop-2-enoate;ethyl 3-(2-chloro-3-pyridinyl)-3-oxopropanoate;3-pyridin-3-ylsulfanylaniline

ethyl 3-(2-chloro-3-pyridinyl)-3-hydroxy-2-[(3-pyridin-3-ylsulfanylphenyl)diazenyl]prop-2-enoate;ethyl 3-(2-chloro-3-pyridinyl)-3-oxopropanoate;3-pyridin-3-ylsulfanylaniline (PubChem CID 159482444) has the molecular formula C42H37Cl2N7O6S2 and a molecular weight of 870.84 g/mol. Its IUPAC name is ethyl 3-(2-chloro-3-pyridinyl)-3-hydroxy-2-[(3-pyridin-3-ylsulfanylphenyl)diazenyl]prop-2-enoate;ethyl 3-(2-chloro-3-pyridinyl)-3-oxopropanoate;3-pyridin-3-ylsulfanylaniline.

Molecular Properties

Compound Nameethyl 3-(2-chloro-3-pyridinyl)-3-hydroxy-2-[(3-pyridin-3-ylsulfanylphenyl)diazenyl]prop-2-enoate;ethyl 3-(2-chloro-3-pyridinyl)-3-oxopropanoate;3-pyridin-3-ylsulfanylaniline
PubChem CID159482444
Molecular FormulaC42H37Cl2N7O6S2
Molecular Weight870.84 g/mol
Exact Mass869.16
IUPAC Nameethyl 3-(2-chloro-3-pyridinyl)-3-hydroxy-2-[(3-pyridin-3-ylsulfanylphenyl)diazenyl]prop-2-enoate;ethyl 3-(2-chloro-3-pyridinyl)-3-oxopropanoate;3-pyridin-3-ylsulfanylaniline
SMILESCCOC(=O)C(/N=N/c1cccc(Sc2cccnc2)c1)=C(O)c1cccnc1Cl.CCOC(=O)CC(=O)c1cccnc1Cl.Nc1cccc(Sc2cccnc2)c1
InChIInChI=1S/C21H17ClN4O3S.C11H10N2S.C10H10ClNO3/c1-2-29-21(28)18(19(27)17-9-5-11-24-20(17)22)26-25-14-6-3-7-15(12-14)30-16-8-4-10-23-13-16;12-9-3-1-4-10(7-9)14-11-5-2-6-13-8-11;1-2-15-9(14)6-8(13)7-4-3-5-12-10(7)11/h3-13,27H,2H2,1H3;1-8H,12H2;3-5H,2,6H2,1H3/b19-18?,26-25+;;
InChIKeyRBOJSLZLNHSMTR-WERVMYFTSA-N
XLogP10.54
TPSA192.20 Ų
H-Bond Donors2
H-Bond Acceptors15
Rotatable Bonds13
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500870.84
LogP ≤ 510.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(2-chloro-3-pyridinyl)-3-hydroxy-2-[(3-pyridin-3-ylsulfanylphenyl)diazenyl]prop-2-enoate;ethyl 3-(2-chloro-3-pyridinyl)-3-oxopropanoate;3-pyridin-3-ylsulfanylaniline?
The IUPAC name of ethyl 3-(2-chloro-3-pyridinyl)-3-hydroxy-2-[(3-pyridin-3-ylsulfanylphenyl)diazenyl]prop-2-enoate;ethyl 3-(2-chloro-3-pyridinyl)-3-oxopropanoate;3-pyridin-3-ylsulfanylaniline (CID 159482444) is ethyl 3-(2-chloro-3-pyridinyl)-3-hydroxy-2-[(3-pyridin-3-ylsulfanylphenyl)diazenyl]prop-2-enoate;ethyl 3-(2-chloro-3-pyridinyl)-3-oxopropanoate;3-pyridin-3-ylsulfanylaniline.
What is the SMILES notation for ethyl 3-(2-chloro-3-pyridinyl)-3-hydroxy-2-[(3-pyridin-3-ylsulfanylphenyl)diazenyl]prop-2-enoate;ethyl 3-(2-chloro-3-pyridinyl)-3-oxopropanoate;3-pyridin-3-ylsulfanylaniline?
The canonical SMILES for ethyl 3-(2-chloro-3-pyridinyl)-3-hydroxy-2-[(3-pyridin-3-ylsulfanylphenyl)diazenyl]prop-2-enoate;ethyl 3-(2-chloro-3-pyridinyl)-3-oxopropanoate;3-pyridin-3-ylsulfanylaniline is CCOC(=O)C(/N=N/c1cccc(Sc2cccnc2)c1)=C(O)c1cccnc1Cl.CCOC(=O)CC(=O)c1cccnc1Cl.Nc1cccc(Sc2cccnc2)c1.
What is the InChIKey of ethyl 3-(2-chloro-3-pyridinyl)-3-hydroxy-2-[(3-pyridin-3-ylsulfanylphenyl)diazenyl]prop-2-enoate;ethyl 3-(2-chloro-3-pyridinyl)-3-oxopropanoate;3-pyridin-3-ylsulfanylaniline?
The InChIKey is RBOJSLZLNHSMTR-WERVMYFTSA-N. The full InChI is InChI=1S/C21H17ClN4O3S.C11H10N2S.C10H10ClNO3/c1-2-29-21(28)18(19(27)17-9-5-11-24-20(17)22)26-25-14-6-3-7-15(12-14)30-16-8-4-10-23-13-16;12-9-3-1-4-10(7-9)14-11-5-2-6-13-8-11;1-2-15-9(14)6-8(13)7-4-3-5-12-10(7)11/h3-13,27H,2H2,1H3;1-8H,12H2;3-5H,2,6H2,1H3/b19-18?,26-25+;;.
What are the key properties of ethyl 3-(2-chloro-3-pyridinyl)-3-hydroxy-2-[(3-pyridin-3-ylsulfanylphenyl)diazenyl]prop-2-enoate;ethyl 3-(2-chloro-3-pyridinyl)-3-oxopropanoate;3-pyridin-3-ylsulfanylaniline?
ethyl 3-(2-chloro-3-pyridinyl)-3-hydroxy-2-[(3-pyridin-3-ylsulfanylphenyl)diazenyl]prop-2-enoate;ethyl 3-(2-chloro-3-pyridinyl)-3-oxopropanoate;3-pyridin-3-ylsulfanylaniline has a molecular weight of 870.84 g/mol, XLogP of 10.54, 13 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(2-chloro-3-pyridinyl)-3-hydroxy-2-[(3-pyridin-3-ylsulfanylphenyl)diazenyl]prop-2-enoate;ethyl 3-(2-chloro-3-pyridinyl)-3-oxopropanoate;3-pyridin-3-ylsulfanylaniline is sourced from PubChem (CID 159482444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).