(E)-1-(4-morpholin-4-ylsulfonylphenyl)-3-(2-thiophen-3-yl-1,3-thiazol-4-yl)prop-2-en-1-one

C20H18N2O4S3 — CID 60583286

IUPAC(E)-1-(4-morpholin-4-ylsulfonylphenyl)-3-(2-thiophen-3-yl-1,3-thiazol-4-yl)prop-2-en-1-one
SMILESO=C(/C=C/c1csc(-c2ccsc2)n1)c1ccc(S(=O)(=O)N2CCOCC2)cc1
InChIInChI=1S/C20H18N2O4S3/c23-19(6-3-17-14-28-20(21-17)16-7-12-27-13-16)15-1-4-18(5-2-15)29(24,25)22-8-10-26-11-9-22/h1-7,12-14H,8-11H2/b6-3+
InChIKeyCVCSPPANXYYGLC-ZZXKWVIFSA-N
MW446.58 g/mol
LogP3.79
Rot. Bonds6

About (E)-1-(4-morpholin-4-ylsulfonylphenyl)-3-(2-thiophen-3-yl-1,3-thiazol-4-yl)prop-2-en-1-one

(E)-1-(4-morpholin-4-ylsulfonylphenyl)-3-(2-thiophen-3-yl-1,3-thiazol-4-yl)prop-2-en-1-one (PubChem CID 60583286) has the molecular formula C20H18N2O4S3 and a molecular weight of 446.58 g/mol. Its IUPAC name is (E)-1-(4-morpholin-4-ylsulfonylphenyl)-3-(2-thiophen-3-yl-1,3-thiazol-4-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(4-morpholin-4-ylsulfonylphenyl)-3-(2-thiophen-3-yl-1,3-thiazol-4-yl)prop-2-en-1-one
PubChem CID60583286
Molecular FormulaC20H18N2O4S3
Molecular Weight446.58 g/mol
Exact Mass446.04
IUPAC Name(E)-1-(4-morpholin-4-ylsulfonylphenyl)-3-(2-thiophen-3-yl-1,3-thiazol-4-yl)prop-2-en-1-one
SMILESO=C(/C=C/c1csc(-c2ccsc2)n1)c1ccc(S(=O)(=O)N2CCOCC2)cc1
InChIInChI=1S/C20H18N2O4S3/c23-19(6-3-17-14-28-20(21-17)16-7-12-27-13-16)15-1-4-18(5-2-15)29(24,25)22-8-10-26-11-9-22/h1-7,12-14H,8-11H2/b6-3+
InChIKeyCVCSPPANXYYGLC-ZZXKWVIFSA-N
XLogP3.79
TPSA76.57 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.58
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(E)-1-(4-morpholin-4-ylphenyl)-3-(2-thiophen-3-yl-1,3-thiazol-4-yl)prop-2-en-1-one
CID 60582996
(E)-1-(4-iodophenyl)-3-(2-thiophen-3-yl-1,3-thiazol-4-yl)prop-2-en-1-one
CID 60583193
(Z)-3-(4-hydroxyphenyl)-1-(4-morpholin-4-ylsulfonylphenyl)prop-2-en-1-one
CID 93045973
4-[4-(4-morpholin-4-ylsulfonylphenyl)-1,3-thiazol-2-yl]phenol
CID 135687417
N-methyl-4-[4-[(2-thiophen-3-yl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]sulfonylbenzamide
CID 24656783
1-(4-pyrrolidin-1-ylsulfonylphenyl)-3-thiophen-2-ylprop-2-en-1-one
CID 4242357
4-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]-2-thiophen-3-yl-1,3-thiazole
CID 171703804
1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-2-(2-thiophen-3-yl-1,3-thiazol-4-yl)ethanone
CID 31794244
(5-thiophen-3-yl-1,2,4-oxadiazol-3-yl)methyl 2-chloro-5-morpholin-4-ylsulfonylbenzoate
CID 55536448
(2-phenyl-1,3-thiazol-4-yl)methyl 2-methyl-5-morpholin-4-ylsulfonylbenzoate
CID 2386671
4-[(2-phenyl-1,3-thiazol-4-yl)sulfonyl]morpholine
CID 139582355
4-[4-[2-(6-methylimidazo[2,1-b][1,3]thiazol-5-yl)-1,3-thiazol-4-yl]phenyl]sulfonylmorpholine
CID 86895900

Frequently Asked Questions

What is the IUPAC name of (E)-1-(4-morpholin-4-ylsulfonylphenyl)-3-(2-thiophen-3-yl-1,3-thiazol-4-yl)prop-2-en-1-one?
The IUPAC name of (E)-1-(4-morpholin-4-ylsulfonylphenyl)-3-(2-thiophen-3-yl-1,3-thiazol-4-yl)prop-2-en-1-one (CID 60583286) is (E)-1-(4-morpholin-4-ylsulfonylphenyl)-3-(2-thiophen-3-yl-1,3-thiazol-4-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-(4-morpholin-4-ylsulfonylphenyl)-3-(2-thiophen-3-yl-1,3-thiazol-4-yl)prop-2-en-1-one?
The canonical SMILES for (E)-1-(4-morpholin-4-ylsulfonylphenyl)-3-(2-thiophen-3-yl-1,3-thiazol-4-yl)prop-2-en-1-one is O=C(/C=C/c1csc(-c2ccsc2)n1)c1ccc(S(=O)(=O)N2CCOCC2)cc1.
What is the InChIKey of (E)-1-(4-morpholin-4-ylsulfonylphenyl)-3-(2-thiophen-3-yl-1,3-thiazol-4-yl)prop-2-en-1-one?
The InChIKey is CVCSPPANXYYGLC-ZZXKWVIFSA-N. The full InChI is InChI=1S/C20H18N2O4S3/c23-19(6-3-17-14-28-20(21-17)16-7-12-27-13-16)15-1-4-18(5-2-15)29(24,25)22-8-10-26-11-9-22/h1-7,12-14H,8-11H2/b6-3+.
What are the key properties of (E)-1-(4-morpholin-4-ylsulfonylphenyl)-3-(2-thiophen-3-yl-1,3-thiazol-4-yl)prop-2-en-1-one?
(E)-1-(4-morpholin-4-ylsulfonylphenyl)-3-(2-thiophen-3-yl-1,3-thiazol-4-yl)prop-2-en-1-one has a molecular weight of 446.58 g/mol, XLogP of 3.79, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(4-morpholin-4-ylsulfonylphenyl)-3-(2-thiophen-3-yl-1,3-thiazol-4-yl)prop-2-en-1-one is sourced from PubChem (CID 60583286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).