4-[2-(3-methoxyphenyl)ethynyl]-1,3-thiazol-2-amine

C12H10N2OS — CID 51050147

IUPAC4-[2-(3-methoxyphenyl)ethynyl]-1,3-thiazol-2-amine
SMILESCOc1cccc(C#Cc2csc(N)n2)c1
InChIInChI=1S/C12H10N2OS/c1-15-11-4-2-3-9(7-11)5-6-10-8-16-12(13)14-10/h2-4,7-8H,1H3,(H2,13,14)
InChIKeyOCQPGQYJOVHPQW-UHFFFAOYSA-N
MW230.29 g/mol
LogP2.13
Rot. Bonds1

About 4-[2-(3-methoxyphenyl)ethynyl]-1,3-thiazol-2-amine

4-[2-(3-methoxyphenyl)ethynyl]-1,3-thiazol-2-amine (PubChem CID 51050147) has the molecular formula C12H10N2OS and a molecular weight of 230.29 g/mol. Its IUPAC name is 4-[2-(3-methoxyphenyl)ethynyl]-1,3-thiazol-2-amine.

Molecular Properties

Compound Name4-[2-(3-methoxyphenyl)ethynyl]-1,3-thiazol-2-amine
PubChem CID51050147
Molecular FormulaC12H10N2OS
Molecular Weight230.29 g/mol
Exact Mass230.05
IUPAC Name4-[2-(3-methoxyphenyl)ethynyl]-1,3-thiazol-2-amine
SMILESCOc1cccc(C#Cc2csc(N)n2)c1
InChIInChI=1S/C12H10N2OS/c1-15-11-4-2-3-9(7-11)5-6-10-8-16-12(13)14-10/h2-4,7-8H,1H3,(H2,13,14)
InChIKeyOCQPGQYJOVHPQW-UHFFFAOYSA-N
XLogP2.13
TPSA48.14 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.29
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(3,5-dimethoxyphenyl)ethynyl]-6-[2-(3-methoxyphenyl)ethynyl]pyridine
CID 171920267
2,7-bis[2-(3-methoxyphenyl)ethynyl]naphthalene
CID 171920371
4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-amine
CID 675262
3-(3-methoxyphenyl)prop-2-yn-1-amine;hydrochloride
CID 75365696
2,5-dichloro-4,6-bis[2-(3-methoxyphenyl)ethynyl]pyrimidine
CID 53391604
1,3-bis[2-(4-methoxyphenyl)ethynyl]benzene
CID 170459723
3-chloro-5-[2-(3-methoxyphenyl)ethynyl]pyridine
CID 67047870
4-[6-(3-methoxyphenyl)-2-methyl-3-pyridinyl]-1,3-thiazol-2-amine
CID 82452981
1-ethynyl-3-methoxy(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene
CID 25117715
(3-methoxyphenyl)methyl 2-amino-1,3-thiazole-4-carboxylate
CID 175547229
1-(4-bromobut-1-ynyl)-3-methoxybenzene
CID 170465696
2-[2-[3-[2-(3,5-dimethoxyphenyl)ethynyl]phenyl]ethynyl]naphthalene
CID 170459634

Frequently Asked Questions

What is the IUPAC name of 4-[2-(3-methoxyphenyl)ethynyl]-1,3-thiazol-2-amine?
The IUPAC name of 4-[2-(3-methoxyphenyl)ethynyl]-1,3-thiazol-2-amine (CID 51050147) is 4-[2-(3-methoxyphenyl)ethynyl]-1,3-thiazol-2-amine.
What is the SMILES notation for 4-[2-(3-methoxyphenyl)ethynyl]-1,3-thiazol-2-amine?
The canonical SMILES for 4-[2-(3-methoxyphenyl)ethynyl]-1,3-thiazol-2-amine is COc1cccc(C#Cc2csc(N)n2)c1.
What is the InChIKey of 4-[2-(3-methoxyphenyl)ethynyl]-1,3-thiazol-2-amine?
The InChIKey is OCQPGQYJOVHPQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N2OS/c1-15-11-4-2-3-9(7-11)5-6-10-8-16-12(13)14-10/h2-4,7-8H,1H3,(H2,13,14).
What are the key properties of 4-[2-(3-methoxyphenyl)ethynyl]-1,3-thiazol-2-amine?
4-[2-(3-methoxyphenyl)ethynyl]-1,3-thiazol-2-amine has a molecular weight of 230.29 g/mol, XLogP of 2.13, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3-methoxyphenyl)ethynyl]-1,3-thiazol-2-amine is sourced from PubChem (CID 51050147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).