(E)-3-(4-chlorophenyl)-2-cyano-N-[4-(4-propan-2-yloxyphenyl)-1,3-thiazol-2-yl]prop-2-enamide

C22H18ClN3O2S — CID 19195487

IUPAC(E)-3-(4-chlorophenyl)-2-cyano-N-[4-(4-propan-2-yloxyphenyl)-1,3-thiazol-2-yl]prop-2-enamide
SMILESCC(C)Oc1ccc(-c2csc(NC(=O)/C(C#N)=C/c3ccc(Cl)cc3)n2)cc1
InChIInChI=1S/C22H18ClN3O2S/c1-14(2)28-19-9-5-16(6-10-19)20-13-29-22(25-20)26-21(27)17(12-24)11-15-3-7-18(23)8-4-15/h3-11,13-14H,1-2H3,(H,25,26,27)/b17-11+
InChIKeyJGIMQWZZLRPDMX-GZTJUZNOSA-N
MW423.93 g/mol
LogP5.80
Rot. Bonds6

About (E)-3-(4-chlorophenyl)-2-cyano-N-[4-(4-propan-2-yloxyphenyl)-1,3-thiazol-2-yl]prop-2-enamide

(E)-3-(4-chlorophenyl)-2-cyano-N-[4-(4-propan-2-yloxyphenyl)-1,3-thiazol-2-yl]prop-2-enamide (PubChem CID 19195487) has the molecular formula C22H18ClN3O2S and a molecular weight of 423.93 g/mol. Its IUPAC name is (E)-3-(4-chlorophenyl)-2-cyano-N-[4-(4-propan-2-yloxyphenyl)-1,3-thiazol-2-yl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(4-chlorophenyl)-2-cyano-N-[4-(4-propan-2-yloxyphenyl)-1,3-thiazol-2-yl]prop-2-enamide
PubChem CID19195487
Molecular FormulaC22H18ClN3O2S
Molecular Weight423.93 g/mol
Exact Mass423.08
IUPAC Name(E)-3-(4-chlorophenyl)-2-cyano-N-[4-(4-propan-2-yloxyphenyl)-1,3-thiazol-2-yl]prop-2-enamide
SMILESCC(C)Oc1ccc(-c2csc(NC(=O)/C(C#N)=C/c3ccc(Cl)cc3)n2)cc1
InChIInChI=1S/C22H18ClN3O2S/c1-14(2)28-19-9-5-16(6-10-19)20-13-29-22(25-20)26-21(27)17(12-24)11-15-3-7-18(23)8-4-15/h3-11,13-14H,1-2H3,(H,25,26,27)/b17-11+
InChIKeyJGIMQWZZLRPDMX-GZTJUZNOSA-N
XLogP5.80
TPSA75.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.93
LogP ≤ 55.80
H-Bond Donors ≤ 51
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

(E)-2-cyano-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 1186638
(E)-2-cyano-3-(4-ethoxyphenyl)-N-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]prop-2-enamide
CID 7928001
[4-[(E)-2-cyano-3-oxo-3-[(4-phenyl-1,3-thiazol-2-yl)amino]prop-1-enyl]phenyl] formate
CID 162423547
(E)-2-cyano-3-(4-methoxyphenyl)-N-[4-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,3-thiazol-2-yl]prop-2-enamide
CID 19227254
(Z)-2-cyano-N-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]-3-(4-hydroxyphenyl)prop-2-enamide
CID 2561259
(Z)-2-cyano-3-[4-(dimethylamino)phenyl]-N-(4-phenyl-1,3-thiazol-2-yl)prop-2-enamide
CID 92955451
(E)-N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-cyano-3-(2-propoxyphenyl)prop-2-enamide
CID 19206768
3-(4-methylphenyl)-N-[4-(4-propan-2-yloxyphenyl)-1,3-thiazol-2-yl]prop-2-enamide
CID 3315270
4-propan-2-yloxy-N-[4-(4-propan-2-ylphenyl)-1,3-thiazol-2-yl]benzamide
CID 4118646
N-[4-(4-chlorophenyl)-5-methyl-1,3-thiazol-2-yl]-2-cyano-3-(4-ethoxyphenyl)prop-2-enamide
CID 5198999
(E)-2-cyano-3-(4-hydroxy-3-phenylphenyl)-N-(4-phenyl-1,3-thiazol-2-yl)prop-2-enamide
CID 146190240
2-(4-chloro-2-methylphenoxy)-N-[4-(4-propan-2-yloxyphenyl)-1,3-thiazol-2-yl]acetamide
CID 19196879

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-chlorophenyl)-2-cyano-N-[4-(4-propan-2-yloxyphenyl)-1,3-thiazol-2-yl]prop-2-enamide?
The IUPAC name of (E)-3-(4-chlorophenyl)-2-cyano-N-[4-(4-propan-2-yloxyphenyl)-1,3-thiazol-2-yl]prop-2-enamide (CID 19195487) is (E)-3-(4-chlorophenyl)-2-cyano-N-[4-(4-propan-2-yloxyphenyl)-1,3-thiazol-2-yl]prop-2-enamide.
What is the SMILES notation for (E)-3-(4-chlorophenyl)-2-cyano-N-[4-(4-propan-2-yloxyphenyl)-1,3-thiazol-2-yl]prop-2-enamide?
The canonical SMILES for (E)-3-(4-chlorophenyl)-2-cyano-N-[4-(4-propan-2-yloxyphenyl)-1,3-thiazol-2-yl]prop-2-enamide is CC(C)Oc1ccc(-c2csc(NC(=O)/C(C#N)=C/c3ccc(Cl)cc3)n2)cc1.
What is the InChIKey of (E)-3-(4-chlorophenyl)-2-cyano-N-[4-(4-propan-2-yloxyphenyl)-1,3-thiazol-2-yl]prop-2-enamide?
The InChIKey is JGIMQWZZLRPDMX-GZTJUZNOSA-N. The full InChI is InChI=1S/C22H18ClN3O2S/c1-14(2)28-19-9-5-16(6-10-19)20-13-29-22(25-20)26-21(27)17(12-24)11-15-3-7-18(23)8-4-15/h3-11,13-14H,1-2H3,(H,25,26,27)/b17-11+.
What are the key properties of (E)-3-(4-chlorophenyl)-2-cyano-N-[4-(4-propan-2-yloxyphenyl)-1,3-thiazol-2-yl]prop-2-enamide?
(E)-3-(4-chlorophenyl)-2-cyano-N-[4-(4-propan-2-yloxyphenyl)-1,3-thiazol-2-yl]prop-2-enamide has a molecular weight of 423.93 g/mol, XLogP of 5.80, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-chlorophenyl)-2-cyano-N-[4-(4-propan-2-yloxyphenyl)-1,3-thiazol-2-yl]prop-2-enamide is sourced from PubChem (CID 19195487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).