2-[(5-bromo-2-methoxyphenyl)methylsulfanyl]-5-ethylsulfanyl-1,3,4-thiadiazole

C12H13BrN2OS3 — CID 47115897

IUPAC2-[(5-bromo-2-methoxyphenyl)methylsulfanyl]-5-ethylsulfanyl-1,3,4-thiadiazole
SMILESCCSc1nnc(SCc2cc(Br)ccc2OC)s1
InChIInChI=1S/C12H13BrN2OS3/c1-3-17-11-14-15-12(19-11)18-7-8-6-9(13)4-5-10(8)16-2/h4-6H,3,7H2,1-2H3
InChIKeyNGAYAGOKBOXJKJ-UHFFFAOYSA-N
MW377.35 g/mol
LogP4.71
Rot. Bonds6

About 2-[(5-bromo-2-methoxyphenyl)methylsulfanyl]-5-ethylsulfanyl-1,3,4-thiadiazole

2-[(5-bromo-2-methoxyphenyl)methylsulfanyl]-5-ethylsulfanyl-1,3,4-thiadiazole (PubChem CID 47115897) has the molecular formula C12H13BrN2OS3 and a molecular weight of 377.35 g/mol. Its IUPAC name is 2-[(5-bromo-2-methoxyphenyl)methylsulfanyl]-5-ethylsulfanyl-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-[(5-bromo-2-methoxyphenyl)methylsulfanyl]-5-ethylsulfanyl-1,3,4-thiadiazole
PubChem CID47115897
Molecular FormulaC12H13BrN2OS3
Molecular Weight377.35 g/mol
Exact Mass375.94
IUPAC Name2-[(5-bromo-2-methoxyphenyl)methylsulfanyl]-5-ethylsulfanyl-1,3,4-thiadiazole
SMILESCCSc1nnc(SCc2cc(Br)ccc2OC)s1
InChIInChI=1S/C12H13BrN2OS3/c1-3-17-11-14-15-12(19-11)18-7-8-6-9(13)4-5-10(8)16-2/h4-6H,3,7H2,1-2H3
InChIKeyNGAYAGOKBOXJKJ-UHFFFAOYSA-N
XLogP4.71
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.35
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-[[5-[(5-formyl-2-methoxyphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-4-methoxybenzaldehyde
CID 55754060
2-[(5-bromo-2-methoxyphenyl)methylsulfanyl]thiophene
CID 55137803
2-[(2-methoxy-5-methylphenyl)methylsulfanyl]-5-[(4-methoxyphenyl)methylsulfanyl]-1,3,4-thiadiazole
CID 7629636
2-[(2-bromo-3,4-dimethoxyphenyl)methylsulfanyl]-5-methylsulfanyl-1,3,4-thiadiazole
CID 47061641
1-[4-methoxy-3-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]phenyl]ethanone
CID 7557457
2-[2-[(5-bromo-2-methoxyphenyl)methylsulfanyl]-1,3-thiazol-4-yl]acetic acid
CID 60708887
5-[(2,5-dimethoxyphenyl)methylsulfanyl]-N-phenyl-1,3,4-thiadiazol-2-amine
CID 8848932
2-[(5-bromo-2-methoxyphenyl)methylsulfanyl]ethanamine;hydrochloride
CID 17384253
4-[(5-bromo-2-methoxyphenyl)methylsulfanyl]thiophene-2-carboxylic acid
CID 79139067
3-[(5-bromo-2-methoxyphenyl)methylsulfanyl]aniline
CID 79133877
6-[(5-bromo-2-methoxyphenyl)methylsulfanyl]pyridin-3-amine
CID 54971788
2-[(5-bromo-2-methoxyphenyl)methylsulfanyl]-5-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3,4-oxadiazole
CID 55546866

Frequently Asked Questions

What is the IUPAC name of 2-[(5-bromo-2-methoxyphenyl)methylsulfanyl]-5-ethylsulfanyl-1,3,4-thiadiazole?
The IUPAC name of 2-[(5-bromo-2-methoxyphenyl)methylsulfanyl]-5-ethylsulfanyl-1,3,4-thiadiazole (CID 47115897) is 2-[(5-bromo-2-methoxyphenyl)methylsulfanyl]-5-ethylsulfanyl-1,3,4-thiadiazole.
What is the SMILES notation for 2-[(5-bromo-2-methoxyphenyl)methylsulfanyl]-5-ethylsulfanyl-1,3,4-thiadiazole?
The canonical SMILES for 2-[(5-bromo-2-methoxyphenyl)methylsulfanyl]-5-ethylsulfanyl-1,3,4-thiadiazole is CCSc1nnc(SCc2cc(Br)ccc2OC)s1.
What is the InChIKey of 2-[(5-bromo-2-methoxyphenyl)methylsulfanyl]-5-ethylsulfanyl-1,3,4-thiadiazole?
The InChIKey is NGAYAGOKBOXJKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrN2OS3/c1-3-17-11-14-15-12(19-11)18-7-8-6-9(13)4-5-10(8)16-2/h4-6H,3,7H2,1-2H3.
What are the key properties of 2-[(5-bromo-2-methoxyphenyl)methylsulfanyl]-5-ethylsulfanyl-1,3,4-thiadiazole?
2-[(5-bromo-2-methoxyphenyl)methylsulfanyl]-5-ethylsulfanyl-1,3,4-thiadiazole has a molecular weight of 377.35 g/mol, XLogP of 4.71, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-bromo-2-methoxyphenyl)methylsulfanyl]-5-ethylsulfanyl-1,3,4-thiadiazole is sourced from PubChem (CID 47115897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).