5-amino-2-[(Z)-2-(4-chlorophenyl)-1-cyanoethenyl]-7-(4-methoxyphenyl)-7,7a-dihydro-3aH-pyrano[2,3-d][1,3]thiazole-6-carbonitrile

C23H17ClN4O2S — CID 134124341

IUPAC5-amino-2-[(Z)-2-(4-chlorophenyl)-1-cyanoethenyl]-7-(4-methoxyphenyl)-7,7a-dihydro-3aH-pyrano[2,3-d][1,3]thiazole-6-carbonitrile
SMILESCOc1ccc(C2C(C#N)=C(N)OC3N=C(/C(C#N)=C\c4ccc(Cl)cc4)SC32)cc1
InChIInChI=1S/C23H17ClN4O2S/c1-29-17-8-4-14(5-9-17)19-18(12-26)21(27)30-22-20(19)31-23(28-22)15(11-25)10-13-2-6-16(24)7-3-13/h2-10,19-20,22H,27H2,1H3/b15-10-
InChIKeyVTBXPKSDIVVDMG-GDNBJRDFSA-N
MW448.94 g/mol
LogP4.60
Rot. Bonds4

About 5-amino-2-[(Z)-2-(4-chlorophenyl)-1-cyanoethenyl]-7-(4-methoxyphenyl)-7,7a-dihydro-3aH-pyrano[2,3-d][1,3]thiazole-6-carbonitrile

5-amino-2-[(Z)-2-(4-chlorophenyl)-1-cyanoethenyl]-7-(4-methoxyphenyl)-7,7a-dihydro-3aH-pyrano[2,3-d][1,3]thiazole-6-carbonitrile (PubChem CID 134124341) has the molecular formula C23H17ClN4O2S and a molecular weight of 448.94 g/mol. Its IUPAC name is 5-amino-2-[(Z)-2-(4-chlorophenyl)-1-cyanoethenyl]-7-(4-methoxyphenyl)-7,7a-dihydro-3aH-pyrano[2,3-d][1,3]thiazole-6-carbonitrile.

Molecular Properties

Compound Name5-amino-2-[(Z)-2-(4-chlorophenyl)-1-cyanoethenyl]-7-(4-methoxyphenyl)-7,7a-dihydro-3aH-pyrano[2,3-d][1,3]thiazole-6-carbonitrile
PubChem CID134124341
Molecular FormulaC23H17ClN4O2S
Molecular Weight448.94 g/mol
Exact Mass448.08
IUPAC Name5-amino-2-[(Z)-2-(4-chlorophenyl)-1-cyanoethenyl]-7-(4-methoxyphenyl)-7,7a-dihydro-3aH-pyrano[2,3-d][1,3]thiazole-6-carbonitrile
SMILESCOc1ccc(C2C(C#N)=C(N)OC3N=C(/C(C#N)=C\c4ccc(Cl)cc4)SC32)cc1
InChIInChI=1S/C23H17ClN4O2S/c1-29-17-8-4-14(5-9-17)19-18(12-26)21(27)30-22-20(19)31-23(28-22)15(11-25)10-13-2-6-16(24)7-3-13/h2-10,19-20,22H,27H2,1H3/b15-10-
InChIKeyVTBXPKSDIVVDMG-GDNBJRDFSA-N
XLogP4.60
TPSA104.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.94
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(3aR,4R,7aR)-6-amino-4-(4-methoxyphenyl)-3-(trifluoromethyl)-1,3a,4,7a-tetrahydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 124924462
(3aS,4S,7aS)-6-amino-4-(4-methoxyphenyl)-3-(trifluoromethyl)-1,3a,4,7a-tetrahydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 40541316
(E)-3-(4-methoxyphenyl)-2-(1,3-thiazol-2-yl)prop-2-enenitrile
CID 39346516
2-amino-4-[(Z)-1-cyano-2-(4-methoxyphenyl)ethenyl]-6-morpholin-4-ylpyridine-3,5-dicarbonitrile
CID 6235520
(E)-2-[3-[4-(dimethylamino)phenyl]-2-phenyl-3H-1,2,4-oxadiazol-5-yl]-3-(4-methoxyphenyl)prop-2-enenitrile
CID 132504164
6-amino-4-(4-chlorophenyl)-5-cyano-N-(4-methoxyphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyridine-3-carboxamide
CID 3992824
2-[(4-methoxyphenyl)methylidene]propanedinitrile
CID 2063
2,3-bis(4-chlorophenyl)prop-2-enenitrile
CID 19419
(Z)-2-[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]-3-(4-chlorophenyl)prop-2-enenitrile
CID 47016489
(4S)-6-amino-3-(methoxymethyl)-4-(4-methoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 743737
5-amino-3-[(E)-1-cyano-2-(4-methoxyphenyl)ethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile
CID 92885692
prop-2-enyl 6-amino-5-cyano-4-(4-methoxyphenyl)-2-methyl-4H-pyran-3-carboxylate
CID 4264900

Frequently Asked Questions

What is the IUPAC name of 5-amino-2-[(Z)-2-(4-chlorophenyl)-1-cyanoethenyl]-7-(4-methoxyphenyl)-7,7a-dihydro-3aH-pyrano[2,3-d][1,3]thiazole-6-carbonitrile?
The IUPAC name of 5-amino-2-[(Z)-2-(4-chlorophenyl)-1-cyanoethenyl]-7-(4-methoxyphenyl)-7,7a-dihydro-3aH-pyrano[2,3-d][1,3]thiazole-6-carbonitrile (CID 134124341) is 5-amino-2-[(Z)-2-(4-chlorophenyl)-1-cyanoethenyl]-7-(4-methoxyphenyl)-7,7a-dihydro-3aH-pyrano[2,3-d][1,3]thiazole-6-carbonitrile.
What is the SMILES notation for 5-amino-2-[(Z)-2-(4-chlorophenyl)-1-cyanoethenyl]-7-(4-methoxyphenyl)-7,7a-dihydro-3aH-pyrano[2,3-d][1,3]thiazole-6-carbonitrile?
The canonical SMILES for 5-amino-2-[(Z)-2-(4-chlorophenyl)-1-cyanoethenyl]-7-(4-methoxyphenyl)-7,7a-dihydro-3aH-pyrano[2,3-d][1,3]thiazole-6-carbonitrile is COc1ccc(C2C(C#N)=C(N)OC3N=C(/C(C#N)=C\c4ccc(Cl)cc4)SC32)cc1.
What is the InChIKey of 5-amino-2-[(Z)-2-(4-chlorophenyl)-1-cyanoethenyl]-7-(4-methoxyphenyl)-7,7a-dihydro-3aH-pyrano[2,3-d][1,3]thiazole-6-carbonitrile?
The InChIKey is VTBXPKSDIVVDMG-GDNBJRDFSA-N. The full InChI is InChI=1S/C23H17ClN4O2S/c1-29-17-8-4-14(5-9-17)19-18(12-26)21(27)30-22-20(19)31-23(28-22)15(11-25)10-13-2-6-16(24)7-3-13/h2-10,19-20,22H,27H2,1H3/b15-10-.
What are the key properties of 5-amino-2-[(Z)-2-(4-chlorophenyl)-1-cyanoethenyl]-7-(4-methoxyphenyl)-7,7a-dihydro-3aH-pyrano[2,3-d][1,3]thiazole-6-carbonitrile?
5-amino-2-[(Z)-2-(4-chlorophenyl)-1-cyanoethenyl]-7-(4-methoxyphenyl)-7,7a-dihydro-3aH-pyrano[2,3-d][1,3]thiazole-6-carbonitrile has a molecular weight of 448.94 g/mol, XLogP of 4.60, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-[(Z)-2-(4-chlorophenyl)-1-cyanoethenyl]-7-(4-methoxyphenyl)-7,7a-dihydro-3aH-pyrano[2,3-d][1,3]thiazole-6-carbonitrile is sourced from PubChem (CID 134124341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).