2-[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]-5-phenyl-2,3-dihydro-1,3,4-thiadiazole

C23H21BrN2O2S — CID 4115387

IUPAC2-[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]-5-phenyl-2,3-dihydro-1,3,4-thiadiazole
SMILESCCOc1cc(C2NN=C(c3ccccc3)S2)ccc1OCc1ccc(Br)cc1
InChIInChI=1S/C23H21BrN2O2S/c1-2-27-21-14-18(23-26-25-22(29-23)17-6-4-3-5-7-17)10-13-20(21)28-15-16-8-11-19(24)12-9-16/h3-14,23,26H,2,15H2,1H3
InChIKeyKFLLCRKOXGMGGC-UHFFFAOYSA-N
MW469.40 g/mol
LogP6.12
Rot. Bonds7

About 2-[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]-5-phenyl-2,3-dihydro-1,3,4-thiadiazole

2-[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]-5-phenyl-2,3-dihydro-1,3,4-thiadiazole (PubChem CID 4115387) has the molecular formula C23H21BrN2O2S and a molecular weight of 469.40 g/mol. Its IUPAC name is 2-[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]-5-phenyl-2,3-dihydro-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]-5-phenyl-2,3-dihydro-1,3,4-thiadiazole
PubChem CID4115387
Molecular FormulaC23H21BrN2O2S
Molecular Weight469.40 g/mol
Exact Mass468.05
IUPAC Name2-[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]-5-phenyl-2,3-dihydro-1,3,4-thiadiazole
SMILESCCOc1cc(C2NN=C(c3ccccc3)S2)ccc1OCc1ccc(Br)cc1
InChIInChI=1S/C23H21BrN2O2S/c1-2-27-21-14-18(23-26-25-22(29-23)17-6-4-3-5-7-17)10-13-20(21)28-15-16-8-11-19(24)12-9-16/h3-14,23,26H,2,15H2,1H3
InChIKeyKFLLCRKOXGMGGC-UHFFFAOYSA-N
XLogP6.12
TPSA42.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.40
LogP ≤ 56.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]-5-phenyl-2,3-dihydro-1,3,4-thiadiazole with MolForge

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Related Compounds

(2S)-2-[3-bromo-4-[(4-fluorophenyl)methoxy]phenyl]-5-phenyl-2,3-dihydro-1,3,4-thiadiazole
CID 28997300
2-(4-ethoxyphenyl)-5-phenyl-2,3-dihydro-1,3,4-thiadiazole
CID 2860396
2-(3,4-dimethoxyphenyl)-5-phenyl-2,3-dihydro-1,3,4-thiadiazole
CID 2860254
(2S)-2-[3-bromo-5-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]-5-phenyl-2,3-dihydro-1,3,4-thiadiazole
CID 126168108
[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]methanamine
CID 60878481
(2R)-2-[3-ethoxy-5-iodo-4-(naphthalen-1-ylmethoxy)phenyl]-5-phenyl-2,3-dihydro-1,3,4-thiadiazole
CID 126152905
4-[(Z)-[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione
CID 126064780
3-(3-ethoxy-4-phenylmethoxyphenyl)propan-1-ol
CID 170887590
4-[(4-bromophenyl)methoxy]-3-ethoxybenzonitrile
CID 22681511
benzyl 7-[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135825614
(3S)-3-(3-ethoxy-4-phenylmethoxyphenyl)morpholine;hydrochloride
CID 171193308
(2S)-2-(3-ethoxy-4-phenylmethoxyphenyl)piperidine
CID 171195092

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]-5-phenyl-2,3-dihydro-1,3,4-thiadiazole?
The IUPAC name of 2-[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]-5-phenyl-2,3-dihydro-1,3,4-thiadiazole (CID 4115387) is 2-[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]-5-phenyl-2,3-dihydro-1,3,4-thiadiazole.
What is the SMILES notation for 2-[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]-5-phenyl-2,3-dihydro-1,3,4-thiadiazole?
The canonical SMILES for 2-[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]-5-phenyl-2,3-dihydro-1,3,4-thiadiazole is CCOc1cc(C2NN=C(c3ccccc3)S2)ccc1OCc1ccc(Br)cc1.
What is the InChIKey of 2-[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]-5-phenyl-2,3-dihydro-1,3,4-thiadiazole?
The InChIKey is KFLLCRKOXGMGGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21BrN2O2S/c1-2-27-21-14-18(23-26-25-22(29-23)17-6-4-3-5-7-17)10-13-20(21)28-15-16-8-11-19(24)12-9-16/h3-14,23,26H,2,15H2,1H3.
What are the key properties of 2-[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]-5-phenyl-2,3-dihydro-1,3,4-thiadiazole?
2-[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]-5-phenyl-2,3-dihydro-1,3,4-thiadiazole has a molecular weight of 469.40 g/mol, XLogP of 6.12, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]-5-phenyl-2,3-dihydro-1,3,4-thiadiazole is sourced from PubChem (CID 4115387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).