[2-(2,5-dimethoxyphenyl)-4-ethyl-1,3-thiazol-5-yl]methanethiol

C14H17NO2S2 — CID 82430342

IUPAC[2-(2,5-dimethoxyphenyl)-4-ethyl-1,3-thiazol-5-yl]methanethiol
SMILESCCc1nc(-c2cc(OC)ccc2OC)sc1CS
InChIInChI=1S/C14H17NO2S2/c1-4-11-13(8-18)19-14(15-11)10-7-9(16-2)5-6-12(10)17-3/h5-7,18H,4,8H2,1-3H3
InChIKeyQYTBGDUKUWDRJP-UHFFFAOYSA-N
MW295.43 g/mol
LogP3.82
Rot. Bonds5

About [2-(2,5-dimethoxyphenyl)-4-ethyl-1,3-thiazol-5-yl]methanethiol

[2-(2,5-dimethoxyphenyl)-4-ethyl-1,3-thiazol-5-yl]methanethiol (PubChem CID 82430342) has the molecular formula C14H17NO2S2 and a molecular weight of 295.43 g/mol. Its IUPAC name is [2-(2,5-dimethoxyphenyl)-4-ethyl-1,3-thiazol-5-yl]methanethiol.

Molecular Properties

Compound Name[2-(2,5-dimethoxyphenyl)-4-ethyl-1,3-thiazol-5-yl]methanethiol
PubChem CID82430342
Molecular FormulaC14H17NO2S2
Molecular Weight295.43 g/mol
Exact Mass295.07
IUPAC Name[2-(2,5-dimethoxyphenyl)-4-ethyl-1,3-thiazol-5-yl]methanethiol
SMILESCCc1nc(-c2cc(OC)ccc2OC)sc1CS
InChIInChI=1S/C14H17NO2S2/c1-4-11-13(8-18)19-14(15-11)10-7-9(16-2)5-6-12(10)17-3/h5-7,18H,4,8H2,1-3H3
InChIKeyQYTBGDUKUWDRJP-UHFFFAOYSA-N
XLogP3.82
TPSA31.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.43
LogP ≤ 53.82
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

[2-(2,5-dimethoxyphenyl)-4-ethyl-1,3-thiazol-5-yl]methanamine
CID 82430343
[2-(3-ethoxy-4-methoxyphenyl)-4-ethyl-1,3-thiazol-5-yl]methanethiol
CID 82430204
2-[2-(2,5-dimethoxyphenyl)-4-(methoxymethyl)-1,3-thiazol-5-yl]acetonitrile
CID 82441375
2-(2,5-dimethoxyphenyl)-5-methoxy-4-methyl-1,3-thiazole
CID 116887517
2-[2-(2,5-dimethoxyphenyl)-4-propan-2-yl-1,3-thiazol-5-yl]acetonitrile
CID 82435121
N-[[2-(2,5-dimethoxyphenyl)-4-methyl-1,3-thiazol-5-yl]methyl]cyclopropanamine
CID 82427321
2-(2,5-dimethoxyphenyl)-4-methyl-1,3-thiazole
CID 82083376
2-(2,5-dimethoxyphenyl)-5-iodo-1,3,4-thiadiazole
CID 63383412
1-[4-ethyl-2-(2-methoxy-4-methylphenyl)-1,3-thiazol-5-yl]-N-methylmethanamine
CID 106793145
[2-(2,5-dimethoxyphenyl)-1,3-thiazol-4-yl]methanol
CID 39354147
[4-ethyl-2-[(2-methoxyphenoxy)methyl]-1,3-thiazol-5-yl]methanethiol
CID 82429108
2-(2,5-dimethoxyphenyl)-4-propan-2-yl-1,3-thiazole-5-carbonitrile
CID 82435118

Frequently Asked Questions

What is the IUPAC name of [2-(2,5-dimethoxyphenyl)-4-ethyl-1,3-thiazol-5-yl]methanethiol?
The IUPAC name of [2-(2,5-dimethoxyphenyl)-4-ethyl-1,3-thiazol-5-yl]methanethiol (CID 82430342) is [2-(2,5-dimethoxyphenyl)-4-ethyl-1,3-thiazol-5-yl]methanethiol.
What is the SMILES notation for [2-(2,5-dimethoxyphenyl)-4-ethyl-1,3-thiazol-5-yl]methanethiol?
The canonical SMILES for [2-(2,5-dimethoxyphenyl)-4-ethyl-1,3-thiazol-5-yl]methanethiol is CCc1nc(-c2cc(OC)ccc2OC)sc1CS.
What is the InChIKey of [2-(2,5-dimethoxyphenyl)-4-ethyl-1,3-thiazol-5-yl]methanethiol?
The InChIKey is QYTBGDUKUWDRJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO2S2/c1-4-11-13(8-18)19-14(15-11)10-7-9(16-2)5-6-12(10)17-3/h5-7,18H,4,8H2,1-3H3.
What are the key properties of [2-(2,5-dimethoxyphenyl)-4-ethyl-1,3-thiazol-5-yl]methanethiol?
[2-(2,5-dimethoxyphenyl)-4-ethyl-1,3-thiazol-5-yl]methanethiol has a molecular weight of 295.43 g/mol, XLogP of 3.82, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,5-dimethoxyphenyl)-4-ethyl-1,3-thiazol-5-yl]methanethiol is sourced from PubChem (CID 82430342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).