(E)-2-(4-chlorophenyl)sulfonyl-3-(2-morpholin-4-yl-4-phenyl-1,3-thiazol-5-yl)prop-2-enenitrile

C22H18ClN3O3S2 — CID 2423405

IUPAC(E)-2-(4-chlorophenyl)sulfonyl-3-(2-morpholin-4-yl-4-phenyl-1,3-thiazol-5-yl)prop-2-enenitrile
SMILESN#C/C(=C\c1sc(N2CCOCC2)nc1-c1ccccc1)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C22H18ClN3O3S2/c23-17-6-8-18(9-7-17)31(27,28)19(15-24)14-20-21(16-4-2-1-3-5-16)25-22(30-20)26-10-12-29-13-11-26/h1-9,14H,10-13H2/b19-14+
InChIKeyCNXMBIASHBNJGM-XMHGGMMESA-N
MW471.99 g/mol
LogP4.64
Rot. Bonds5

About (E)-2-(4-chlorophenyl)sulfonyl-3-(2-morpholin-4-yl-4-phenyl-1,3-thiazol-5-yl)prop-2-enenitrile

(E)-2-(4-chlorophenyl)sulfonyl-3-(2-morpholin-4-yl-4-phenyl-1,3-thiazol-5-yl)prop-2-enenitrile (PubChem CID 2423405) has the molecular formula C22H18ClN3O3S2 and a molecular weight of 471.99 g/mol. Its IUPAC name is (E)-2-(4-chlorophenyl)sulfonyl-3-(2-morpholin-4-yl-4-phenyl-1,3-thiazol-5-yl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-2-(4-chlorophenyl)sulfonyl-3-(2-morpholin-4-yl-4-phenyl-1,3-thiazol-5-yl)prop-2-enenitrile
PubChem CID2423405
Molecular FormulaC22H18ClN3O3S2
Molecular Weight471.99 g/mol
Exact Mass471.05
IUPAC Name(E)-2-(4-chlorophenyl)sulfonyl-3-(2-morpholin-4-yl-4-phenyl-1,3-thiazol-5-yl)prop-2-enenitrile
SMILESN#C/C(=C\c1sc(N2CCOCC2)nc1-c1ccccc1)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C22H18ClN3O3S2/c23-17-6-8-18(9-7-17)31(27,28)19(15-24)14-20-21(16-4-2-1-3-5-16)25-22(30-20)26-10-12-29-13-11-26/h1-9,14H,10-13H2/b19-14+
InChIKeyCNXMBIASHBNJGM-XMHGGMMESA-N
XLogP4.64
TPSA83.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.99
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-butyl-2-cyano-3-(2-morpholin-4-yl-4-phenyl-1,3-thiazol-5-yl)prop-2-enamide
CID 8866605
4-methyl-N-[(E)-(2-morpholin-4-yl-4-phenyl-1,3-thiazol-5-yl)methylideneamino]benzenesulfonamide
CID 6904054
(Z)-2-(benzenesulfonyl)-3-(5-morpholin-4-ylfuran-2-yl)prop-2-enenitrile
CID 19131314
(E)-1-(4-fluorophenyl)-3-(2-morpholin-4-yl-4-phenyl-1,3-thiazol-5-yl)prop-2-en-1-one
CID 8856182
(E)-N-(2-aminophenyl)-3-(2-morpholin-4-yl-4-phenyl-1,3-thiazol-5-yl)prop-2-enamide
CID 155531820
2-[(4-chloro-2-morpholin-4-yl-1,3-thiazol-5-yl)methylidene]propanedinitrile
CID 15425570
2-fluoro-N-[(E)-(2-morpholin-4-yl-4-phenyl-1,3-thiazol-5-yl)methylideneamino]benzamide
CID 6904363
(3Z)-1-methyl-3-[(2-morpholin-4-yl-4-phenyl-1,3-thiazol-5-yl)methylidene]indol-2-one
CID 2108016
(Z)-2-(4-chlorophenyl)sulfonyl-3-(3-phenoxythiophen-2-yl)prop-2-enenitrile
CID 6976538
(Z)-N-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-1-(2-morpholin-4-yl-4-phenyl-1,3-thiazol-5-yl)methanimine
CID 9012646
(E)-N-[3-[(4-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]-1-(2-morpholin-4-yl-4-phenyl-1,3-thiazol-5-yl)methanimine
CID 43024419
N-[(2-morpholin-4-yl-4-phenyl-1,3-thiazol-5-yl)methylideneamino]-3-morpholin-4-ylsulfonylbenzamide
CID 4189761

Frequently Asked Questions

What is the IUPAC name of (E)-2-(4-chlorophenyl)sulfonyl-3-(2-morpholin-4-yl-4-phenyl-1,3-thiazol-5-yl)prop-2-enenitrile?
The IUPAC name of (E)-2-(4-chlorophenyl)sulfonyl-3-(2-morpholin-4-yl-4-phenyl-1,3-thiazol-5-yl)prop-2-enenitrile (CID 2423405) is (E)-2-(4-chlorophenyl)sulfonyl-3-(2-morpholin-4-yl-4-phenyl-1,3-thiazol-5-yl)prop-2-enenitrile.
What is the SMILES notation for (E)-2-(4-chlorophenyl)sulfonyl-3-(2-morpholin-4-yl-4-phenyl-1,3-thiazol-5-yl)prop-2-enenitrile?
The canonical SMILES for (E)-2-(4-chlorophenyl)sulfonyl-3-(2-morpholin-4-yl-4-phenyl-1,3-thiazol-5-yl)prop-2-enenitrile is N#C/C(=C\c1sc(N2CCOCC2)nc1-c1ccccc1)S(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of (E)-2-(4-chlorophenyl)sulfonyl-3-(2-morpholin-4-yl-4-phenyl-1,3-thiazol-5-yl)prop-2-enenitrile?
The InChIKey is CNXMBIASHBNJGM-XMHGGMMESA-N. The full InChI is InChI=1S/C22H18ClN3O3S2/c23-17-6-8-18(9-7-17)31(27,28)19(15-24)14-20-21(16-4-2-1-3-5-16)25-22(30-20)26-10-12-29-13-11-26/h1-9,14H,10-13H2/b19-14+.
What are the key properties of (E)-2-(4-chlorophenyl)sulfonyl-3-(2-morpholin-4-yl-4-phenyl-1,3-thiazol-5-yl)prop-2-enenitrile?
(E)-2-(4-chlorophenyl)sulfonyl-3-(2-morpholin-4-yl-4-phenyl-1,3-thiazol-5-yl)prop-2-enenitrile has a molecular weight of 471.99 g/mol, XLogP of 4.64, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(4-chlorophenyl)sulfonyl-3-(2-morpholin-4-yl-4-phenyl-1,3-thiazol-5-yl)prop-2-enenitrile is sourced from PubChem (CID 2423405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).