(E)-2-cyano-N-[4-(3,4-dihydroxyphenyl)-1,3-thiazol-2-yl]-3-(3-methylthiophen-2-yl)prop-2-enamide

C18H13N3O3S2 — CID 9335195

IUPAC(E)-2-cyano-N-[4-(3,4-dihydroxyphenyl)-1,3-thiazol-2-yl]-3-(3-methylthiophen-2-yl)prop-2-enamide
SMILESCc1ccsc1/C=C(\C#N)C(=O)Nc1nc(-c2ccc(O)c(O)c2)cs1
InChIInChI=1S/C18H13N3O3S2/c1-10-4-5-25-16(10)7-12(8-19)17(24)21-18-20-13(9-26-18)11-2-3-14(22)15(23)6-11/h2-7,9,22-23H,1H3,(H,20,21,24)/b12-7+
InChIKeyHZPMDMDAAWGBDU-KPKJPENVSA-N
MW383.45 g/mol
LogP4.14
Rot. Bonds4

About (E)-2-cyano-N-[4-(3,4-dihydroxyphenyl)-1,3-thiazol-2-yl]-3-(3-methylthiophen-2-yl)prop-2-enamide

(E)-2-cyano-N-[4-(3,4-dihydroxyphenyl)-1,3-thiazol-2-yl]-3-(3-methylthiophen-2-yl)prop-2-enamide (PubChem CID 9335195) has the molecular formula C18H13N3O3S2 and a molecular weight of 383.45 g/mol. Its IUPAC name is (E)-2-cyano-N-[4-(3,4-dihydroxyphenyl)-1,3-thiazol-2-yl]-3-(3-methylthiophen-2-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-N-[4-(3,4-dihydroxyphenyl)-1,3-thiazol-2-yl]-3-(3-methylthiophen-2-yl)prop-2-enamide
PubChem CID9335195
Molecular FormulaC18H13N3O3S2
Molecular Weight383.45 g/mol
Exact Mass383.04
IUPAC Name(E)-2-cyano-N-[4-(3,4-dihydroxyphenyl)-1,3-thiazol-2-yl]-3-(3-methylthiophen-2-yl)prop-2-enamide
SMILESCc1ccsc1/C=C(\C#N)C(=O)Nc1nc(-c2ccc(O)c(O)c2)cs1
InChIInChI=1S/C18H13N3O3S2/c1-10-4-5-25-16(10)7-12(8-19)17(24)21-18-20-13(9-26-18)11-2-3-14(22)15(23)6-11/h2-7,9,22-23H,1H3,(H,20,21,24)/b12-7+
InChIKeyHZPMDMDAAWGBDU-KPKJPENVSA-N
XLogP4.14
TPSA106.24 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.45
LogP ≤ 54.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'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-(3,4-dihydroxyphenyl)-1,3-thiazol-2-yl]-3-(3-methylphenyl)prop-2-enamide
CID 8827673
(E)-2-cyano-3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-(4-phenyl-1,3-thiazol-2-yl)prop-2-enamide
CID 146190091
(E)-2-cyano-3-(4-hydroxy-3-phenylphenyl)-N-(4-phenyl-1,3-thiazol-2-yl)prop-2-enamide
CID 146190240
2-cyano-N-[4-(3,4-dihydroxyphenyl)-1,3-thiazol-2-yl]acetamide
CID 5100614
(Z)-2-cyano-N-methyl-3-(3-methylthiophen-2-yl)prop-2-enamide
CID 19183490
(E)-3-(2-bromo-3,4-dihydroxyphenyl)-2-cyano-N-(4-phenyl-1,3-thiazol-2-yl)prop-2-enamide
CID 146190015
(E)-2-cyano-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 1186638
(Z)-2-cyano-N-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]-3-(4-hydroxyphenyl)prop-2-enamide
CID 2561259
(E)-2-cyano-N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-3-(2-propoxyphenyl)prop-2-enamide
CID 19206775
(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)-2-cyano-3-(dimethylamino)-N-(4-phenyl-1,3-thiazol-2-yl)prop-2-enamide
CID 139217074
(E)-2-cyano-3-(2-methoxyphenyl)-N-(4-phenyl-1,3-thiazol-2-yl)prop-2-enamide
CID 19175621

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-N-[4-(3,4-dihydroxyphenyl)-1,3-thiazol-2-yl]-3-(3-methylthiophen-2-yl)prop-2-enamide?
The IUPAC name of (E)-2-cyano-N-[4-(3,4-dihydroxyphenyl)-1,3-thiazol-2-yl]-3-(3-methylthiophen-2-yl)prop-2-enamide (CID 9335195) is (E)-2-cyano-N-[4-(3,4-dihydroxyphenyl)-1,3-thiazol-2-yl]-3-(3-methylthiophen-2-yl)prop-2-enamide.
What is the SMILES notation for (E)-2-cyano-N-[4-(3,4-dihydroxyphenyl)-1,3-thiazol-2-yl]-3-(3-methylthiophen-2-yl)prop-2-enamide?
The canonical SMILES for (E)-2-cyano-N-[4-(3,4-dihydroxyphenyl)-1,3-thiazol-2-yl]-3-(3-methylthiophen-2-yl)prop-2-enamide is Cc1ccsc1/C=C(\C#N)C(=O)Nc1nc(-c2ccc(O)c(O)c2)cs1.
What is the InChIKey of (E)-2-cyano-N-[4-(3,4-dihydroxyphenyl)-1,3-thiazol-2-yl]-3-(3-methylthiophen-2-yl)prop-2-enamide?
The InChIKey is HZPMDMDAAWGBDU-KPKJPENVSA-N. The full InChI is InChI=1S/C18H13N3O3S2/c1-10-4-5-25-16(10)7-12(8-19)17(24)21-18-20-13(9-26-18)11-2-3-14(22)15(23)6-11/h2-7,9,22-23H,1H3,(H,20,21,24)/b12-7+.
What are the key properties of (E)-2-cyano-N-[4-(3,4-dihydroxyphenyl)-1,3-thiazol-2-yl]-3-(3-methylthiophen-2-yl)prop-2-enamide?
(E)-2-cyano-N-[4-(3,4-dihydroxyphenyl)-1,3-thiazol-2-yl]-3-(3-methylthiophen-2-yl)prop-2-enamide has a molecular weight of 383.45 g/mol, XLogP of 4.14, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-N-[4-(3,4-dihydroxyphenyl)-1,3-thiazol-2-yl]-3-(3-methylthiophen-2-yl)prop-2-enamide is sourced from PubChem (CID 9335195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).