(E)-3-[[(4-chlorophenyl)-methyl-oxo-λ6-sulfanylidene]amino]-2-(furan-2-carbonyl)prop-2-enenitrile

C15H11ClN2O3S — CID 42554977

IUPAC(E)-3-[[(4-chlorophenyl)-methyl-oxo-λ6-sulfanylidene]amino]-2-(furan-2-carbonyl)prop-2-enenitrile
SMILESC[S@@](=O)(=N/C=C(\C#N)C(=O)c1ccco1)c1ccc(Cl)cc1
InChIInChI=1S/C15H11ClN2O3S/c1-22(20,13-6-4-12(16)5-7-13)18-10-11(9-17)15(19)14-3-2-8-21-14/h2-8,10H,1H3/b11-10+/t22-/m0/s1
InChIKeyCJDJCYHJLWAYOB-NEQMZLFVSA-N
MW334.78 g/mol
LogP3.68
Rot. Bonds4

About (E)-3-[[(4-chlorophenyl)-methyl-oxo-λ6-sulfanylidene]amino]-2-(furan-2-carbonyl)prop-2-enenitrile

(E)-3-[[(4-chlorophenyl)-methyl-oxo-λ6-sulfanylidene]amino]-2-(furan-2-carbonyl)prop-2-enenitrile (PubChem CID 42554977) has the molecular formula C15H11ClN2O3S and a molecular weight of 334.78 g/mol. Its IUPAC name is (E)-3-[[(4-chlorophenyl)-methyl-oxo-λ6-sulfanylidene]amino]-2-(furan-2-carbonyl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-[[(4-chlorophenyl)-methyl-oxo-λ6-sulfanylidene]amino]-2-(furan-2-carbonyl)prop-2-enenitrile
PubChem CID42554977
Molecular FormulaC15H11ClN2O3S
Molecular Weight334.78 g/mol
Exact Mass334.02
IUPAC Name(E)-3-[[(4-chlorophenyl)-methyl-oxo-λ6-sulfanylidene]amino]-2-(furan-2-carbonyl)prop-2-enenitrile
SMILESC[S@@](=O)(=N/C=C(\C#N)C(=O)c1ccco1)c1ccc(Cl)cc1
InChIInChI=1S/C15H11ClN2O3S/c1-22(20,13-6-4-12(16)5-7-13)18-10-11(9-17)15(19)14-3-2-8-21-14/h2-8,10H,1H3/b11-10+/t22-/m0/s1
InChIKeyCJDJCYHJLWAYOB-NEQMZLFVSA-N
XLogP3.68
TPSA83.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.78
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-[[(4-chlorophenyl)-methyl-oxo-λ6-sulfanylidene]amino]-2-(thiophene-2-carbonyl)prop-2-enenitrile
CID 3806246
(E)-2-(4-chlorobenzoyl)-3-[(methyl-oxo-thiophen-3-yl-λ6-sulfanylidene)amino]prop-2-enenitrile
CID 42555026
benzenesulfonate;(E)-2-(furan-2-carbonyl)-3-(1-methylpyridin-1-ium-4-yl)prop-2-enenitrile
CID 88616772
N-[4-[(E)-2-cyano-3-(furan-2-yl)-3-oxoprop-1-enyl]phenyl]acetamide
CID 9335339
(E)-3-(3,4-dimethoxyphenyl)-2-(furan-2-carbonyl)prop-2-enenitrile
CID 9335407
(E)-2-(furan-2-carbonyl)-3-(3-methylthiophen-2-yl)prop-2-enenitrile
CID 9335518
(E)-2-(furan-2-carbonyl)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enenitrile
CID 9335552
(E)-3-[4-(cyanomethoxy)phenyl]-2-(furan-2-carbonyl)prop-2-enenitrile
CID 9336152
[4-[N-(2-cyano-2-thiophen-2-ylsulfonylethenyl)-S-methylsulfonimidoyl]phenyl] 4-chlorobenzoate
CID 5192196
[3-(4-chlorophenyl)sulfonylazetidin-1-yl]-(furan-2-yl)methanone
CID 71809455
2-[(4-chlorophenyl)diazenyl]-1-(furan-2-yl)-3-hydroxyprop-2-en-1-one
CID 135481966
(E)-2-(furan-2-carbonyl)-3-(3-phenoxyphenyl)prop-2-enenitrile
CID 9335436

Frequently Asked Questions

What is the IUPAC name of (E)-3-[[(4-chlorophenyl)-methyl-oxo-λ6-sulfanylidene]amino]-2-(furan-2-carbonyl)prop-2-enenitrile?
The IUPAC name of (E)-3-[[(4-chlorophenyl)-methyl-oxo-λ6-sulfanylidene]amino]-2-(furan-2-carbonyl)prop-2-enenitrile (CID 42554977) is (E)-3-[[(4-chlorophenyl)-methyl-oxo-λ6-sulfanylidene]amino]-2-(furan-2-carbonyl)prop-2-enenitrile.
What is the SMILES notation for (E)-3-[[(4-chlorophenyl)-methyl-oxo-λ6-sulfanylidene]amino]-2-(furan-2-carbonyl)prop-2-enenitrile?
The canonical SMILES for (E)-3-[[(4-chlorophenyl)-methyl-oxo-λ6-sulfanylidene]amino]-2-(furan-2-carbonyl)prop-2-enenitrile is C[S@@](=O)(=N/C=C(\C#N)C(=O)c1ccco1)c1ccc(Cl)cc1.
What is the InChIKey of (E)-3-[[(4-chlorophenyl)-methyl-oxo-λ6-sulfanylidene]amino]-2-(furan-2-carbonyl)prop-2-enenitrile?
The InChIKey is CJDJCYHJLWAYOB-NEQMZLFVSA-N. The full InChI is InChI=1S/C15H11ClN2O3S/c1-22(20,13-6-4-12(16)5-7-13)18-10-11(9-17)15(19)14-3-2-8-21-14/h2-8,10H,1H3/b11-10+/t22-/m0/s1.
What are the key properties of (E)-3-[[(4-chlorophenyl)-methyl-oxo-λ6-sulfanylidene]amino]-2-(furan-2-carbonyl)prop-2-enenitrile?
(E)-3-[[(4-chlorophenyl)-methyl-oxo-λ6-sulfanylidene]amino]-2-(furan-2-carbonyl)prop-2-enenitrile has a molecular weight of 334.78 g/mol, XLogP of 3.68, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[[(4-chlorophenyl)-methyl-oxo-λ6-sulfanylidene]amino]-2-(furan-2-carbonyl)prop-2-enenitrile is sourced from PubChem (CID 42554977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).