N-[2-(2-ethynyl-4-hydroxy-3-methoxyphenyl)ethyl]-1,3-thiazole-4-carboxamide

C15H14N2O3S — CID 163387819

IUPACN-[2-(2-ethynyl-4-hydroxy-3-methoxyphenyl)ethyl]-1,3-thiazole-4-carboxamide
SMILESC#Cc1c(CCNC(=O)c2cscn2)ccc(O)c1OC
InChIInChI=1S/C15H14N2O3S/c1-3-11-10(4-5-13(18)14(11)20-2)6-7-16-15(19)12-8-21-9-17-12/h1,4-5,8-9,18H,6-7H2,2H3,(H,16,19)
InChIKeyLGESXSKGOACULA-UHFFFAOYSA-N
MW302.36 g/mol
LogP1.81
Rot. Bonds5

About N-[2-(2-ethynyl-4-hydroxy-3-methoxyphenyl)ethyl]-1,3-thiazole-4-carboxamide

N-[2-(2-ethynyl-4-hydroxy-3-methoxyphenyl)ethyl]-1,3-thiazole-4-carboxamide (PubChem CID 163387819) has the molecular formula C15H14N2O3S and a molecular weight of 302.36 g/mol. Its IUPAC name is N-[2-(2-ethynyl-4-hydroxy-3-methoxyphenyl)ethyl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-[2-(2-ethynyl-4-hydroxy-3-methoxyphenyl)ethyl]-1,3-thiazole-4-carboxamide
PubChem CID163387819
Molecular FormulaC15H14N2O3S
Molecular Weight302.36 g/mol
Exact Mass302.07
IUPAC NameN-[2-(2-ethynyl-4-hydroxy-3-methoxyphenyl)ethyl]-1,3-thiazole-4-carboxamide
SMILESC#Cc1c(CCNC(=O)c2cscn2)ccc(O)c1OC
InChIInChI=1S/C15H14N2O3S/c1-3-11-10(4-5-13(18)14(11)20-2)6-7-16-15(19)12-8-21-9-17-12/h1,4-5,8-9,18H,6-7H2,2H3,(H,16,19)
InChIKeyLGESXSKGOACULA-UHFFFAOYSA-N
XLogP1.81
TPSA71.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.36
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(2-hydroxyphenyl)ethyl]-1,3-thiazole-4-carboxamide
CID 110482293
N-[(2,3-dimethoxyphenyl)methyl]-1,3-thiazole-4-carboxamide
CID 91460435
N-[2-(3-hydroxyphenyl)ethyl]-1,3-thiazole-4-carboxamide
CID 110482292
N-[3-(2-methoxyethylamino)-3-oxopropyl]-1,3-thiazole-4-carboxamide
CID 112689477
N-(2-thiophen-2-ylethyl)-1,3-thiazole-4-carboxamide
CID 62044830
N-pentyl-1,3-thiazole-4-carboxamide
CID 62045475
N-(3-acetamidopropyl)-1,3-thiazole-4-carboxamide
CID 84557796
N-butyl-1,3-thiazole-4-carboxamide;ethane
CID 176555037
N-[2-(dimethylamino)ethyl]-1,3-thiazole-4-carboxamide
CID 63038055
2-(1,3-thiazole-4-carbonylamino)ethyl carbamate
CID 83205186
N-(2-phenoxyethyl)-1,3-thiazole-4-carboxamide
CID 63049091
N-(2-hydroxy-5-methoxyphenyl)-1,3-thiazole-4-carboxamide
CID 71852534

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-ethynyl-4-hydroxy-3-methoxyphenyl)ethyl]-1,3-thiazole-4-carboxamide?
The IUPAC name of N-[2-(2-ethynyl-4-hydroxy-3-methoxyphenyl)ethyl]-1,3-thiazole-4-carboxamide (CID 163387819) is N-[2-(2-ethynyl-4-hydroxy-3-methoxyphenyl)ethyl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-[2-(2-ethynyl-4-hydroxy-3-methoxyphenyl)ethyl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-[2-(2-ethynyl-4-hydroxy-3-methoxyphenyl)ethyl]-1,3-thiazole-4-carboxamide is C#Cc1c(CCNC(=O)c2cscn2)ccc(O)c1OC.
What is the InChIKey of N-[2-(2-ethynyl-4-hydroxy-3-methoxyphenyl)ethyl]-1,3-thiazole-4-carboxamide?
The InChIKey is LGESXSKGOACULA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2O3S/c1-3-11-10(4-5-13(18)14(11)20-2)6-7-16-15(19)12-8-21-9-17-12/h1,4-5,8-9,18H,6-7H2,2H3,(H,16,19).
What are the key properties of N-[2-(2-ethynyl-4-hydroxy-3-methoxyphenyl)ethyl]-1,3-thiazole-4-carboxamide?
N-[2-(2-ethynyl-4-hydroxy-3-methoxyphenyl)ethyl]-1,3-thiazole-4-carboxamide has a molecular weight of 302.36 g/mol, XLogP of 1.81, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-ethynyl-4-hydroxy-3-methoxyphenyl)ethyl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 163387819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).