2-[[2-(4-ethoxy-3-methoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-5-methyl-1,3,4-thiadiazole

C16H17N3O2S3 — CID 4875681

IUPAC2-[[2-(4-ethoxy-3-methoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-5-methyl-1,3,4-thiadiazole
SMILESCCOc1ccc(-c2nc(CSc3nnc(C)s3)cs2)cc1OC
InChIInChI=1S/C16H17N3O2S3/c1-4-21-13-6-5-11(7-14(13)20-3)15-17-12(8-22-15)9-23-16-19-18-10(2)24-16/h5-8H,4,9H2,1-3H3
InChIKeyFQQDZAYAVCRXJU-UHFFFAOYSA-N
MW379.53 g/mol
LogP4.67
Rot. Bonds7

About 2-[[2-(4-ethoxy-3-methoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-5-methyl-1,3,4-thiadiazole

2-[[2-(4-ethoxy-3-methoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-5-methyl-1,3,4-thiadiazole (PubChem CID 4875681) has the molecular formula C16H17N3O2S3 and a molecular weight of 379.53 g/mol. Its IUPAC name is 2-[[2-(4-ethoxy-3-methoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-5-methyl-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-[[2-(4-ethoxy-3-methoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-5-methyl-1,3,4-thiadiazole
PubChem CID4875681
Molecular FormulaC16H17N3O2S3
Molecular Weight379.53 g/mol
Exact Mass379.05
IUPAC Name2-[[2-(4-ethoxy-3-methoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-5-methyl-1,3,4-thiadiazole
SMILESCCOc1ccc(-c2nc(CSc3nnc(C)s3)cs2)cc1OC
InChIInChI=1S/C16H17N3O2S3/c1-4-21-13-6-5-11(7-14(13)20-3)15-17-12(8-22-15)9-23-16-19-18-10(2)24-16/h5-8H,4,9H2,1-3H3
InChIKeyFQQDZAYAVCRXJU-UHFFFAOYSA-N
XLogP4.67
TPSA57.13 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.53
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 2-[[2-(4-ethoxy-3-methoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-5-methyl-1,3,4-thiadiazole with MolForge

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Related Compounds

4-(Chloromethyl)-2-(3,4-dimethoxyphenyl)-1,3-thiazole hydrochloride
CID 16196271
4-(Chloromethyl)-2-(4-ethoxy-3-methoxyphenyl)-1,3-thiazole hydrochloride
CID 16195991
4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylthiazole
CID 2742348
4-[4-(3,4-Dimethoxy-phenyl)-thiazol-2-yl]-5-methylsulfanyl-thiophene-2-carboxamidine
CID 18537289
6-[[2-[4-(2-Fluoroethoxy)-3-methoxyphenyl]-1,3-thiazol-4-yl]methylsulfanyl]-1,3,5-triazine-2,4-diamine
CID 73293026
6-[[2-[3-(2-Fluoroethoxy)-4-methoxyphenyl]-1,3-thiazol-4-yl]methylsulfanyl]-1,3,5-triazine-2,4-diamine
CID 73293027
6-[[2-[3-(3-Fluoropropoxy)-4-methoxyphenyl]-1,3-thiazol-4-yl]methylsulfanyl]-1,3,5-triazine-2,4-diamine
CID 73293188
5-[[2-(4-Ethoxy-3-methoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-1,3,4-thiadiazol-2-amine
CID 2460529
5-[[2-(4-Ethoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-1,3,4-thiadiazol-2-amine
CID 2474505
4-(3,4-Dimethoxyphenyl)-2-thiophen-2-ylthiazole
CID 2507089
2-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-4-(3,4-dimethoxyphenyl)-1,3-thiazole
CID 6273043
4-[4-(3,4-Dimethoxy-phenyl)-thiazol-2-yl]-5-methyl-thiophene-2-carboxamidine
CID 44363891

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(4-ethoxy-3-methoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-5-methyl-1,3,4-thiadiazole?
The IUPAC name of 2-[[2-(4-ethoxy-3-methoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-5-methyl-1,3,4-thiadiazole (CID 4875681) is 2-[[2-(4-ethoxy-3-methoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-5-methyl-1,3,4-thiadiazole.
What is the SMILES notation for 2-[[2-(4-ethoxy-3-methoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-5-methyl-1,3,4-thiadiazole?
The canonical SMILES for 2-[[2-(4-ethoxy-3-methoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-5-methyl-1,3,4-thiadiazole is CCOc1ccc(-c2nc(CSc3nnc(C)s3)cs2)cc1OC.
What is the InChIKey of 2-[[2-(4-ethoxy-3-methoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-5-methyl-1,3,4-thiadiazole?
The InChIKey is FQQDZAYAVCRXJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O2S3/c1-4-21-13-6-5-11(7-14(13)20-3)15-17-12(8-22-15)9-23-16-19-18-10(2)24-16/h5-8H,4,9H2,1-3H3.
What are the key properties of 2-[[2-(4-ethoxy-3-methoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-5-methyl-1,3,4-thiadiazole?
2-[[2-(4-ethoxy-3-methoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-5-methyl-1,3,4-thiadiazole has a molecular weight of 379.53 g/mol, XLogP of 4.67, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(4-ethoxy-3-methoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-5-methyl-1,3,4-thiadiazole is sourced from PubChem (CID 4875681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).