2-(3,4-dimethoxyphenyl)-5-phenyl-2,3-dihydro-1,3,4-thiadiazole

C16H16N2O2S — CID 2860254

IUPAC2-(3,4-dimethoxyphenyl)-5-phenyl-2,3-dihydro-1,3,4-thiadiazole
SMILESCOc1ccc(C2NN=C(c3ccccc3)S2)cc1OC
InChIInChI=1S/C16H16N2O2S/c1-19-13-9-8-12(10-14(13)20-2)16-18-17-15(21-16)11-6-4-3-5-7-11/h3-10,16,18H,1-2H3
InChIKeyWTRZVOCJTZUIFU-UHFFFAOYSA-N
MW300.38 g/mol
LogP3.40
Rot. Bonds4

About 2-(3,4-dimethoxyphenyl)-5-phenyl-2,3-dihydro-1,3,4-thiadiazole

2-(3,4-dimethoxyphenyl)-5-phenyl-2,3-dihydro-1,3,4-thiadiazole (PubChem CID 2860254) has the molecular formula C16H16N2O2S and a molecular weight of 300.38 g/mol. Its IUPAC name is 2-(3,4-dimethoxyphenyl)-5-phenyl-2,3-dihydro-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-(3,4-dimethoxyphenyl)-5-phenyl-2,3-dihydro-1,3,4-thiadiazole
PubChem CID2860254
Molecular FormulaC16H16N2O2S
Molecular Weight300.38 g/mol
Exact Mass300.09
IUPAC Name2-(3,4-dimethoxyphenyl)-5-phenyl-2,3-dihydro-1,3,4-thiadiazole
SMILESCOc1ccc(C2NN=C(c3ccccc3)S2)cc1OC
InChIInChI=1S/C16H16N2O2S/c1-19-13-9-8-12(10-14(13)20-2)16-18-17-15(21-16)11-6-4-3-5-7-11/h3-10,16,18H,1-2H3
InChIKeyWTRZVOCJTZUIFU-UHFFFAOYSA-N
XLogP3.40
TPSA42.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.38
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[4-methoxy-3-(5-phenyl-2,3-dihydro-1,3,4-thiadiazol-2-yl)phenyl]hydroxylamine
CID 146602597
2-(2-methoxynaphthalen-1-yl)-5-phenyl-2,3-dihydro-1,3,4-thiadiazole
CID 2859868
2-[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]-5-phenyl-2,3-dihydro-1,3,4-thiadiazole
CID 4115387
2-(2,4-dichlorophenyl)-5-phenyl-2,3-dihydro-1,3,4-thiadiazole
CID 2861639
6-(3,4-dimethoxyphenyl)-4-phenyl-3,6-dihydro-1,3-thiazine-2-thione
CID 2725888
2-(3,4-dimethoxyphenyl)-1,3-thiazolidine
CID 3050896
(1S)-1-(3,4-dimethoxyphenyl)-1,2,3,4-tetrahydroisoquinoline
CID 42054648
1,2,4-trimethoxy-5-phenylbenzene
CID 18788699
(4R)-2-(3,4-dimethoxyphenyl)-1,3-thiazolidine-4-carboxylic acid
CID 6610558
4-(3,4-dimethoxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl]-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43855367
(2R,3S,4S,5S)-2,5-bis(3,4-dimethoxyphenyl)-3,4-dimethylthiolane
CID 70401013
(7S)-7-(3,4-dimethoxyphenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 708814

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethoxyphenyl)-5-phenyl-2,3-dihydro-1,3,4-thiadiazole?
The IUPAC name of 2-(3,4-dimethoxyphenyl)-5-phenyl-2,3-dihydro-1,3,4-thiadiazole (CID 2860254) is 2-(3,4-dimethoxyphenyl)-5-phenyl-2,3-dihydro-1,3,4-thiadiazole.
What is the SMILES notation for 2-(3,4-dimethoxyphenyl)-5-phenyl-2,3-dihydro-1,3,4-thiadiazole?
The canonical SMILES for 2-(3,4-dimethoxyphenyl)-5-phenyl-2,3-dihydro-1,3,4-thiadiazole is COc1ccc(C2NN=C(c3ccccc3)S2)cc1OC.
What is the InChIKey of 2-(3,4-dimethoxyphenyl)-5-phenyl-2,3-dihydro-1,3,4-thiadiazole?
The InChIKey is WTRZVOCJTZUIFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O2S/c1-19-13-9-8-12(10-14(13)20-2)16-18-17-15(21-16)11-6-4-3-5-7-11/h3-10,16,18H,1-2H3.
What are the key properties of 2-(3,4-dimethoxyphenyl)-5-phenyl-2,3-dihydro-1,3,4-thiadiazole?
2-(3,4-dimethoxyphenyl)-5-phenyl-2,3-dihydro-1,3,4-thiadiazole has a molecular weight of 300.38 g/mol, XLogP of 3.40, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethoxyphenyl)-5-phenyl-2,3-dihydro-1,3,4-thiadiazole is sourced from PubChem (CID 2860254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).