(Z)-N-[4-(4-tert-butylphenyl)-1,3-thiazol-2-yl]-2-cyano-3-hydroxybut-2-enamide

C18H19N3O2S — CID 173373379

IUPAC(Z)-N-[4-(4-tert-butylphenyl)-1,3-thiazol-2-yl]-2-cyano-3-hydroxybut-2-enamide
SMILESC/C(O)=C(\C#N)C(=O)Nc1nc(-c2ccc(C(C)(C)C)cc2)cs1
InChIInChI=1S/C18H19N3O2S/c1-11(22)14(9-19)16(23)21-17-20-15(10-24-17)12-5-7-13(8-6-12)18(2,3)4/h5-8,10,22H,1-4H3,(H,20,21,23)/b14-11-
InChIKeyNBGBSMRUQJGWJW-KAMYIIQDSA-N
MW341.44 g/mol
LogP4.40
Rot. Bonds3

About (Z)-N-[4-(4-tert-butylphenyl)-1,3-thiazol-2-yl]-2-cyano-3-hydroxybut-2-enamide

(Z)-N-[4-(4-tert-butylphenyl)-1,3-thiazol-2-yl]-2-cyano-3-hydroxybut-2-enamide (PubChem CID 173373379) has the molecular formula C18H19N3O2S and a molecular weight of 341.44 g/mol. Its IUPAC name is (Z)-N-[4-(4-tert-butylphenyl)-1,3-thiazol-2-yl]-2-cyano-3-hydroxybut-2-enamide.

Molecular Properties

Compound Name(Z)-N-[4-(4-tert-butylphenyl)-1,3-thiazol-2-yl]-2-cyano-3-hydroxybut-2-enamide
PubChem CID173373379
Molecular FormulaC18H19N3O2S
Molecular Weight341.44 g/mol
Exact Mass341.12
IUPAC Name(Z)-N-[4-(4-tert-butylphenyl)-1,3-thiazol-2-yl]-2-cyano-3-hydroxybut-2-enamide
SMILESC/C(O)=C(\C#N)C(=O)Nc1nc(-c2ccc(C(C)(C)C)cc2)cs1
InChIInChI=1S/C18H19N3O2S/c1-11(22)14(9-19)16(23)21-17-20-15(10-24-17)12-5-7-13(8-6-12)18(2,3)4/h5-8,10,22H,1-4H3,(H,20,21,23)/b14-11-
InChIKeyNBGBSMRUQJGWJW-KAMYIIQDSA-N
XLogP4.40
TPSA86.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.44
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', '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

N,N'-bis[4-(4-tert-butylphenyl)-1,3-thiazol-2-yl]hexanediamide
CID 3376652
2-N,5-N-bis[4-(4-tert-butylphenyl)-1,3-thiazol-2-yl]thiophene-2,5-dicarboxamide
CID 4295617
N-(4-tert-butylphenyl)-2-cyano-3-hydroxybut-2-enamide
CID 67933363
N-[4-(4-tert-butylphenyl)-1,3-thiazol-2-yl]-2-methoxyacetamide
CID 51185945
N-[4-(4-tert-butylphenyl)-1,3-thiazol-2-yl]-3-methylbutanamide
CID 4232837
N-[4-(4-tert-butylphenyl)-1,3-thiazol-2-yl]-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanamide
CID 3288116
N-[4-(4-tert-butylphenyl)-1,3-thiazol-2-yl]-4-propan-2-ylbenzamide
CID 4120073
5-bromo-N-[4-(4-tert-butylphenyl)-1,3-thiazol-2-yl]thiophene-2-carboxamide
CID 4609564
2-(4-tert-butylphenoxy)-N-[4-(4-phenylphenyl)-1,3-thiazol-2-yl]acetamide
CID 19178615
(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-(dimethylamino)-N-(4-phenyl-1,3-thiazol-2-yl)prop-2-enamide
CID 139217074
N-[3-[[4-(4-tert-butylphenyl)-1,3-thiazol-2-yl]amino]-3-oxopropyl]-2,2-dimethylpropanamide
CID 24630647

Frequently Asked Questions

What is the IUPAC name of (Z)-N-[4-(4-tert-butylphenyl)-1,3-thiazol-2-yl]-2-cyano-3-hydroxybut-2-enamide?
The IUPAC name of (Z)-N-[4-(4-tert-butylphenyl)-1,3-thiazol-2-yl]-2-cyano-3-hydroxybut-2-enamide (CID 173373379) is (Z)-N-[4-(4-tert-butylphenyl)-1,3-thiazol-2-yl]-2-cyano-3-hydroxybut-2-enamide.
What is the SMILES notation for (Z)-N-[4-(4-tert-butylphenyl)-1,3-thiazol-2-yl]-2-cyano-3-hydroxybut-2-enamide?
The canonical SMILES for (Z)-N-[4-(4-tert-butylphenyl)-1,3-thiazol-2-yl]-2-cyano-3-hydroxybut-2-enamide is C/C(O)=C(\C#N)C(=O)Nc1nc(-c2ccc(C(C)(C)C)cc2)cs1.
What is the InChIKey of (Z)-N-[4-(4-tert-butylphenyl)-1,3-thiazol-2-yl]-2-cyano-3-hydroxybut-2-enamide?
The InChIKey is NBGBSMRUQJGWJW-KAMYIIQDSA-N. The full InChI is InChI=1S/C18H19N3O2S/c1-11(22)14(9-19)16(23)21-17-20-15(10-24-17)12-5-7-13(8-6-12)18(2,3)4/h5-8,10,22H,1-4H3,(H,20,21,23)/b14-11-.
What are the key properties of (Z)-N-[4-(4-tert-butylphenyl)-1,3-thiazol-2-yl]-2-cyano-3-hydroxybut-2-enamide?
(Z)-N-[4-(4-tert-butylphenyl)-1,3-thiazol-2-yl]-2-cyano-3-hydroxybut-2-enamide has a molecular weight of 341.44 g/mol, XLogP of 4.40, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-[4-(4-tert-butylphenyl)-1,3-thiazol-2-yl]-2-cyano-3-hydroxybut-2-enamide is sourced from PubChem (CID 173373379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).