2-hydroxy-N-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]-5-(prop-2-enoylamino)benzamide

C18H21N3O3S — CID 166408652

IUPAC2-hydroxy-N-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]-5-(prop-2-enoylamino)benzamide
SMILESC=CC(=O)Nc1ccc(O)c(C(=O)NCCc2csc(C(C)C)n2)c1
InChIInChI=1S/C18H21N3O3S/c1-4-16(23)20-12-5-6-15(22)14(9-12)17(24)19-8-7-13-10-25-18(21-13)11(2)3/h4-6,9-11,22H,1,7-8H2,2-3H3,(H,19,24)(H,20,23)
InChIKeyAWFXJWZLGYXSEN-UHFFFAOYSA-N
MW359.45 g/mol
LogP3.07
Rot. Bonds7

About 2-hydroxy-N-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]-5-(prop-2-enoylamino)benzamide

2-hydroxy-N-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]-5-(prop-2-enoylamino)benzamide (PubChem CID 166408652) has the molecular formula C18H21N3O3S and a molecular weight of 359.45 g/mol. Its IUPAC name is 2-hydroxy-N-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]-5-(prop-2-enoylamino)benzamide.

Molecular Properties

Compound Name2-hydroxy-N-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]-5-(prop-2-enoylamino)benzamide
PubChem CID166408652
Molecular FormulaC18H21N3O3S
Molecular Weight359.45 g/mol
Exact Mass359.13
IUPAC Name2-hydroxy-N-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]-5-(prop-2-enoylamino)benzamide
SMILESC=CC(=O)Nc1ccc(O)c(C(=O)NCCc2csc(C(C)C)n2)c1
InChIInChI=1S/C18H21N3O3S/c1-4-16(23)20-12-5-6-15(22)14(9-12)17(24)19-8-7-13-10-25-18(21-13)11(2)3/h4-6,9-11,22H,1,7-8H2,2-3H3,(H,19,24)(H,20,23)
InChIKeyAWFXJWZLGYXSEN-UHFFFAOYSA-N
XLogP3.07
TPSA91.32 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.45
LogP ≤ 53.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2-hydroxy-N-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]-5-(prop-2-enoylamino)benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-N-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]-5-(prop-2-enoylamino)benzamide?
The IUPAC name of 2-hydroxy-N-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]-5-(prop-2-enoylamino)benzamide (CID 166408652) is 2-hydroxy-N-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]-5-(prop-2-enoylamino)benzamide.
What is the SMILES notation for 2-hydroxy-N-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]-5-(prop-2-enoylamino)benzamide?
The canonical SMILES for 2-hydroxy-N-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]-5-(prop-2-enoylamino)benzamide is C=CC(=O)Nc1ccc(O)c(C(=O)NCCc2csc(C(C)C)n2)c1.
What is the InChIKey of 2-hydroxy-N-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]-5-(prop-2-enoylamino)benzamide?
The InChIKey is AWFXJWZLGYXSEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O3S/c1-4-16(23)20-12-5-6-15(22)14(9-12)17(24)19-8-7-13-10-25-18(21-13)11(2)3/h4-6,9-11,22H,1,7-8H2,2-3H3,(H,19,24)(H,20,23).
What are the key properties of 2-hydroxy-N-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]-5-(prop-2-enoylamino)benzamide?
2-hydroxy-N-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]-5-(prop-2-enoylamino)benzamide has a molecular weight of 359.45 g/mol, XLogP of 3.07, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-N-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]-5-(prop-2-enoylamino)benzamide is sourced from PubChem (CID 166408652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).