(E)-N-[4-(4-bromo-6-methylcyclohexa-1,3-dien-1-yl)-1,3-thiazol-2-yl]-2-cyano-3-(3,5-dichloro-4-hydroxyphenyl)prop-2-enamide

C20H14BrCl2N3O2S — CID 146215771

IUPAC(E)-N-[4-(4-bromo-6-methylcyclohexa-1,3-dien-1-yl)-1,3-thiazol-2-yl]-2-cyano-3-(3,5-dichloro-4-hydroxyphenyl)prop-2-enamide
SMILESCC1CC(Br)=CC=C1c1csc(NC(=O)/C(C#N)=C/c2cc(Cl)c(O)c(Cl)c2)n1
InChIInChI=1S/C20H14BrCl2N3O2S/c1-10-4-13(21)2-3-14(10)17-9-29-20(25-17)26-19(28)12(8-24)5-11-6-15(22)18(27)16(23)7-11/h2-3,5-7,9-10,27H,4H2,1H3,(H,25,26,28)/b12-5+
InChIKeyHYWCWKVZSGMBKW-LFYBBSHMSA-N
MW511.23 g/mol
LogP6.40
Rot. Bonds4

About (E)-N-[4-(4-bromo-6-methylcyclohexa-1,3-dien-1-yl)-1,3-thiazol-2-yl]-2-cyano-3-(3,5-dichloro-4-hydroxyphenyl)prop-2-enamide

(E)-N-[4-(4-bromo-6-methylcyclohexa-1,3-dien-1-yl)-1,3-thiazol-2-yl]-2-cyano-3-(3,5-dichloro-4-hydroxyphenyl)prop-2-enamide (PubChem CID 146215771) has the molecular formula C20H14BrCl2N3O2S and a molecular weight of 511.23 g/mol. Its IUPAC name is (E)-N-[4-(4-bromo-6-methylcyclohexa-1,3-dien-1-yl)-1,3-thiazol-2-yl]-2-cyano-3-(3,5-dichloro-4-hydroxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[4-(4-bromo-6-methylcyclohexa-1,3-dien-1-yl)-1,3-thiazol-2-yl]-2-cyano-3-(3,5-dichloro-4-hydroxyphenyl)prop-2-enamide
PubChem CID146215771
Molecular FormulaC20H14BrCl2N3O2S
Molecular Weight511.23 g/mol
Exact Mass508.94
IUPAC Name(E)-N-[4-(4-bromo-6-methylcyclohexa-1,3-dien-1-yl)-1,3-thiazol-2-yl]-2-cyano-3-(3,5-dichloro-4-hydroxyphenyl)prop-2-enamide
SMILESCC1CC(Br)=CC=C1c1csc(NC(=O)/C(C#N)=C/c2cc(Cl)c(O)c(Cl)c2)n1
InChIInChI=1S/C20H14BrCl2N3O2S/c1-10-4-13(21)2-3-14(10)17-9-29-20(25-17)26-19(28)12(8-24)5-11-6-15(22)18(27)16(23)7-11/h2-3,5-7,9-10,27H,4H2,1H3,(H,25,26,28)/b12-5+
InChIKeyHYWCWKVZSGMBKW-LFYBBSHMSA-N
XLogP6.40
TPSA86.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.23
LogP ≤ 56.40
H-Bond Donors ≤ 52
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

(Z)-2-cyano-3-(3,5-dichloro-4-hydroxyphenyl)-N-[5-(4-methylpiperidin-1-yl)-1,3,4-thiadiazol-2-yl]prop-2-enamide
CID 170912340
(Z)-2-cyano-3-(3,5-dichloro-4-hydroxyphenyl)-N-(3-methylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide
CID 170917077
(E)-2-cyano-3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-(4-phenyl-1,3-thiazol-2-yl)prop-2-enamide
CID 146190091
3-[2-cyano-3-oxo-3-[(4-phenyl-1,3-thiazol-2-yl)amino]prop-1-enyl]benzoic acid
CID 146190237
N-(4-chlorophenyl)-2-cyano-3-(3,5-dichloro-4-hydroxyphenyl)prop-2-enamide
CID 1354799
(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-N-[4-(3,4-dihydroxyphenyl)-1,3-thiazol-2-yl]-3-(3-methylphenyl)prop-2-enamide
CID 8827673
(Z)-2-cyano-N-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]-3-(4-hydroxyphenyl)prop-2-enamide
CID 2561259
(E)-2-cyano-3-(4-hydroxy-3-phenylphenyl)-N-(4-phenyl-1,3-thiazol-2-yl)prop-2-enamide
CID 146190240
(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
(E)-3-(4-chlorophenyl)-2-cyano-N-[4-(4-propan-2-yloxyphenyl)-1,3-thiazol-2-yl]prop-2-enamide
CID 19195487
(E)-3-(2-bromo-3,4-dihydroxyphenyl)-2-cyano-N-(4-phenyl-1,3-thiazol-2-yl)prop-2-enamide
CID 146190015

Frequently Asked Questions

What is the IUPAC name of (E)-N-[4-(4-bromo-6-methylcyclohexa-1,3-dien-1-yl)-1,3-thiazol-2-yl]-2-cyano-3-(3,5-dichloro-4-hydroxyphenyl)prop-2-enamide?
The IUPAC name of (E)-N-[4-(4-bromo-6-methylcyclohexa-1,3-dien-1-yl)-1,3-thiazol-2-yl]-2-cyano-3-(3,5-dichloro-4-hydroxyphenyl)prop-2-enamide (CID 146215771) is (E)-N-[4-(4-bromo-6-methylcyclohexa-1,3-dien-1-yl)-1,3-thiazol-2-yl]-2-cyano-3-(3,5-dichloro-4-hydroxyphenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[4-(4-bromo-6-methylcyclohexa-1,3-dien-1-yl)-1,3-thiazol-2-yl]-2-cyano-3-(3,5-dichloro-4-hydroxyphenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[4-(4-bromo-6-methylcyclohexa-1,3-dien-1-yl)-1,3-thiazol-2-yl]-2-cyano-3-(3,5-dichloro-4-hydroxyphenyl)prop-2-enamide is CC1CC(Br)=CC=C1c1csc(NC(=O)/C(C#N)=C/c2cc(Cl)c(O)c(Cl)c2)n1.
What is the InChIKey of (E)-N-[4-(4-bromo-6-methylcyclohexa-1,3-dien-1-yl)-1,3-thiazol-2-yl]-2-cyano-3-(3,5-dichloro-4-hydroxyphenyl)prop-2-enamide?
The InChIKey is HYWCWKVZSGMBKW-LFYBBSHMSA-N. The full InChI is InChI=1S/C20H14BrCl2N3O2S/c1-10-4-13(21)2-3-14(10)17-9-29-20(25-17)26-19(28)12(8-24)5-11-6-15(22)18(27)16(23)7-11/h2-3,5-7,9-10,27H,4H2,1H3,(H,25,26,28)/b12-5+.
What are the key properties of (E)-N-[4-(4-bromo-6-methylcyclohexa-1,3-dien-1-yl)-1,3-thiazol-2-yl]-2-cyano-3-(3,5-dichloro-4-hydroxyphenyl)prop-2-enamide?
(E)-N-[4-(4-bromo-6-methylcyclohexa-1,3-dien-1-yl)-1,3-thiazol-2-yl]-2-cyano-3-(3,5-dichloro-4-hydroxyphenyl)prop-2-enamide has a molecular weight of 511.23 g/mol, XLogP of 6.40, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[4-(4-bromo-6-methylcyclohexa-1,3-dien-1-yl)-1,3-thiazol-2-yl]-2-cyano-3-(3,5-dichloro-4-hydroxyphenyl)prop-2-enamide is sourced from PubChem (CID 146215771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).