2-[2-[(6-methoxy-3-pyridinyl)methyl]-1,3-thiazol-4-yl]ethanethiol

C12H14N2OS2 — CID 112753795

IUPAC2-[2-[(6-methoxy-3-pyridinyl)methyl]-1,3-thiazol-4-yl]ethanethiol
SMILESCOc1ccc(Cc2nc(CCS)cs2)cn1
InChIInChI=1S/C12H14N2OS2/c1-15-11-3-2-9(7-13-11)6-12-14-10(4-5-16)8-17-12/h2-3,7-8,16H,4-6H2,1H3
InChIKeyDUAURUGFCLIXFK-UHFFFAOYSA-N
MW266.39 g/mol
LogP2.61
Rot. Bonds5

About 2-[2-[(6-methoxy-3-pyridinyl)methyl]-1,3-thiazol-4-yl]ethanethiol

2-[2-[(6-methoxy-3-pyridinyl)methyl]-1,3-thiazol-4-yl]ethanethiol (PubChem CID 112753795) has the molecular formula C12H14N2OS2 and a molecular weight of 266.39 g/mol. Its IUPAC name is 2-[2-[(6-methoxy-3-pyridinyl)methyl]-1,3-thiazol-4-yl]ethanethiol.

Molecular Properties

Compound Name2-[2-[(6-methoxy-3-pyridinyl)methyl]-1,3-thiazol-4-yl]ethanethiol
PubChem CID112753795
Molecular FormulaC12H14N2OS2
Molecular Weight266.39 g/mol
Exact Mass266.05
IUPAC Name2-[2-[(6-methoxy-3-pyridinyl)methyl]-1,3-thiazol-4-yl]ethanethiol
SMILESCOc1ccc(Cc2nc(CCS)cs2)cn1
InChIInChI=1S/C12H14N2OS2/c1-15-11-3-2-9(7-13-11)6-12-14-10(4-5-16)8-17-12/h2-3,7-8,16H,4-6H2,1H3
InChIKeyDUAURUGFCLIXFK-UHFFFAOYSA-N
XLogP2.61
TPSA35.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.39
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

methyl 3-[2-[(6-methoxy-3-pyridinyl)methyl]-1,3-thiazol-4-yl]propanoate
CID 107039759
2-[2-[(4-methoxyphenyl)methyl]-1,3-thiazol-4-yl]ethanol
CID 94268207
[4-tert-butyl-2-[(6-methoxy-3-pyridinyl)methyl]-1,3-thiazol-5-yl]methanamine
CID 114361101
5-acetyl-2-[(6-methoxy-3-pyridinyl)methyl]-1,3-thiazole-4-carboxylic acid
CID 106696320
2-chloro-5-[(6-methoxy-3-pyridinyl)methyl]pyridine
CID 139512366
[2-[2-(4-methoxyphenoxy)ethyl]-1,3-thiazol-4-yl]methanethiol
CID 82516213
5-iodo-3-[(6-methoxy-3-pyridinyl)methyl]-1,2,4-thiadiazole
CID 102618449
4-cyclopropyl-2-[(6-methoxy-3-pyridinyl)methyl]-1,3-thiazole-5-carboxylic acid
CID 114360258
[1-(6-methoxy-3-pyridinyl)-3-(4-methyl-1,3-thiazol-2-yl)propan-2-yl]hydrazine
CID 105250530
1-[2-[(4-methoxyphenyl)methyl]-1,3-thiazol-4-yl]propan-2-one
CID 115089349
(2-benzyl-1,3-thiazol-4-yl)methanethiol
CID 39099745
N-[(6-methoxy-3-pyridinyl)methyl]-2-methylpropan-2-amine
CID 62292084

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(6-methoxy-3-pyridinyl)methyl]-1,3-thiazol-4-yl]ethanethiol?
The IUPAC name of 2-[2-[(6-methoxy-3-pyridinyl)methyl]-1,3-thiazol-4-yl]ethanethiol (CID 112753795) is 2-[2-[(6-methoxy-3-pyridinyl)methyl]-1,3-thiazol-4-yl]ethanethiol.
What is the SMILES notation for 2-[2-[(6-methoxy-3-pyridinyl)methyl]-1,3-thiazol-4-yl]ethanethiol?
The canonical SMILES for 2-[2-[(6-methoxy-3-pyridinyl)methyl]-1,3-thiazol-4-yl]ethanethiol is COc1ccc(Cc2nc(CCS)cs2)cn1.
What is the InChIKey of 2-[2-[(6-methoxy-3-pyridinyl)methyl]-1,3-thiazol-4-yl]ethanethiol?
The InChIKey is DUAURUGFCLIXFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2OS2/c1-15-11-3-2-9(7-13-11)6-12-14-10(4-5-16)8-17-12/h2-3,7-8,16H,4-6H2,1H3.
What are the key properties of 2-[2-[(6-methoxy-3-pyridinyl)methyl]-1,3-thiazol-4-yl]ethanethiol?
2-[2-[(6-methoxy-3-pyridinyl)methyl]-1,3-thiazol-4-yl]ethanethiol has a molecular weight of 266.39 g/mol, XLogP of 2.61, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(6-methoxy-3-pyridinyl)methyl]-1,3-thiazol-4-yl]ethanethiol is sourced from PubChem (CID 112753795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).