2-(5-methylfuran-2-yl)-4-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-1,3-thiazole

C14H12N2O2S2 — CID 46445342

IUPAC2-(5-methylfuran-2-yl)-4-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-1,3-thiazole
SMILESCc1ccc(-c2nc(CSc3cccc[n+]3[O-])cs2)o1
InChIInChI=1S/C14H12N2O2S2/c1-10-5-6-12(18-10)14-15-11(9-20-14)8-19-13-4-2-3-7-16(13)17/h2-7,9H,8H2,1H3
InChIKeyJHHUKFSJZXECLR-UHFFFAOYSA-N
MW304.40 g/mol
LogP3.64
Rot. Bonds4

About 2-(5-methylfuran-2-yl)-4-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-1,3-thiazole

2-(5-methylfuran-2-yl)-4-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-1,3-thiazole (PubChem CID 46445342) has the molecular formula C14H12N2O2S2 and a molecular weight of 304.40 g/mol. Its IUPAC name is 2-(5-methylfuran-2-yl)-4-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-1,3-thiazole.

Molecular Properties

Compound Name2-(5-methylfuran-2-yl)-4-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-1,3-thiazole
PubChem CID46445342
Molecular FormulaC14H12N2O2S2
Molecular Weight304.40 g/mol
Exact Mass304.03
IUPAC Name2-(5-methylfuran-2-yl)-4-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-1,3-thiazole
SMILESCc1ccc(-c2nc(CSc3cccc[n+]3[O-])cs2)o1
InChIInChI=1S/C14H12N2O2S2/c1-10-5-6-12(18-10)14-15-11(9-20-14)8-19-13-4-2-3-7-16(13)17/h2-7,9H,8H2,1H3
InChIKeyJHHUKFSJZXECLR-UHFFFAOYSA-N
XLogP3.64
TPSA52.97 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.40
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

2-(furan-2-yl)-4-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-1,3-thiazole
CID 47141927
2-(4-ethylphenyl)-4-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-1,3-thiazole
CID 78797805
2-[2-(5-methylfuran-2-yl)-1,3-thiazol-4-yl]ethanethiol
CID 116889582
2-(3,5-dimethoxyphenyl)-5-[[2-(5-methylfuran-2-yl)-1,3-thiazol-4-yl]methylsulfanyl]-1,3,4-oxadiazole
CID 39526958
2-(5-methylfuran-2-yl)-4-[[1-(4-methylphenyl)tetrazol-5-yl]sulfanylmethyl]-1,3-thiazole
CID 39530014
5-[[2-(5-methylfuran-2-yl)-1,3-thiazol-4-yl]methylsulfanyl]-N-(2,2,2-trifluoroethyl)-1,3,4-thiadiazol-2-amine
CID 48924301
2-[2-(5-methylfuran-2-yl)-1,3-thiazol-4-yl]acetic acid
CID 28819374
(2R)-1-[N-[[2-(5-methylfuran-2-yl)-1,3-thiazol-4-yl]methyl]anilino]propan-2-ol
CID 52537591
4-[[4,5-dimethyl-1-(oxolan-2-ylmethyl)imidazol-2-yl]sulfanylmethyl]-2-(5-methylfuran-2-yl)-1,3-thiazole
CID 46445354
5-[[2-(5-methylfuran-2-yl)-1,3-thiazol-4-yl]methylsulfanyl]-N-(oxolan-2-ylmethyl)-1,3,4-thiadiazol-2-amine
CID 46435659
4-[[4-(2-methoxyethyl)-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(5-methylfuran-2-yl)-1,3-thiazole
CID 39522277
[6-[[2-(5-methylfuran-2-yl)-1,3-thiazol-4-yl]methylsulfanyl]-3-pyridinyl]-pyrrolidin-1-ylmethanone
CID 38081729

Frequently Asked Questions

What is the IUPAC name of 2-(5-methylfuran-2-yl)-4-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-1,3-thiazole?
The IUPAC name of 2-(5-methylfuran-2-yl)-4-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-1,3-thiazole (CID 46445342) is 2-(5-methylfuran-2-yl)-4-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-1,3-thiazole.
What is the SMILES notation for 2-(5-methylfuran-2-yl)-4-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-1,3-thiazole?
The canonical SMILES for 2-(5-methylfuran-2-yl)-4-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-1,3-thiazole is Cc1ccc(-c2nc(CSc3cccc[n+]3[O-])cs2)o1.
What is the InChIKey of 2-(5-methylfuran-2-yl)-4-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-1,3-thiazole?
The InChIKey is JHHUKFSJZXECLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2O2S2/c1-10-5-6-12(18-10)14-15-11(9-20-14)8-19-13-4-2-3-7-16(13)17/h2-7,9H,8H2,1H3.
What are the key properties of 2-(5-methylfuran-2-yl)-4-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-1,3-thiazole?
2-(5-methylfuran-2-yl)-4-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-1,3-thiazole has a molecular weight of 304.40 g/mol, XLogP of 3.64, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-methylfuran-2-yl)-4-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-1,3-thiazole is sourced from PubChem (CID 46445342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).