5-[[2-(2-bromo-4,5-dimethoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-1,3,4-thiadiazol-2-amine

C14H13BrN4O2S3 — CID 17349496

IUPAC5-[[2-(2-bromo-4,5-dimethoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-1,3,4-thiadiazol-2-amine
SMILESCOc1cc(Br)c(-c2nc(CSc3nnc(N)s3)cs2)cc1OC
InChIInChI=1S/C14H13BrN4O2S3/c1-20-10-3-8(9(15)4-11(10)21-2)12-17-7(5-22-12)6-23-14-19-18-13(16)24-14/h3-5H,6H2,1-2H3,(H2,16,18)
InChIKeyVGJBQCQKDUXVNM-UHFFFAOYSA-N
MW445.39 g/mol
LogP4.32
Rot. Bonds6

About 5-[[2-(2-bromo-4,5-dimethoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-1,3,4-thiadiazol-2-amine

5-[[2-(2-bromo-4,5-dimethoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-1,3,4-thiadiazol-2-amine (PubChem CID 17349496) has the molecular formula C14H13BrN4O2S3 and a molecular weight of 445.39 g/mol. Its IUPAC name is 5-[[2-(2-bromo-4,5-dimethoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound Name5-[[2-(2-bromo-4,5-dimethoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-1,3,4-thiadiazol-2-amine
PubChem CID17349496
Molecular FormulaC14H13BrN4O2S3
Molecular Weight445.39 g/mol
Exact Mass443.94
IUPAC Name5-[[2-(2-bromo-4,5-dimethoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-1,3,4-thiadiazol-2-amine
SMILESCOc1cc(Br)c(-c2nc(CSc3nnc(N)s3)cs2)cc1OC
InChIInChI=1S/C14H13BrN4O2S3/c1-20-10-3-8(9(15)4-11(10)21-2)12-17-7(5-22-12)6-23-14-19-18-13(16)24-14/h3-5H,6H2,1-2H3,(H2,16,18)
InChIKeyVGJBQCQKDUXVNM-UHFFFAOYSA-N
XLogP4.32
TPSA83.15 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.39
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 5-[[2-(2-bromo-4,5-dimethoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-1,3,4-thiadiazol-2-amine?
The IUPAC name of 5-[[2-(2-bromo-4,5-dimethoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-1,3,4-thiadiazol-2-amine (CID 17349496) is 5-[[2-(2-bromo-4,5-dimethoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for 5-[[2-(2-bromo-4,5-dimethoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-1,3,4-thiadiazol-2-amine?
The canonical SMILES for 5-[[2-(2-bromo-4,5-dimethoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-1,3,4-thiadiazol-2-amine is COc1cc(Br)c(-c2nc(CSc3nnc(N)s3)cs2)cc1OC.
What is the InChIKey of 5-[[2-(2-bromo-4,5-dimethoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-1,3,4-thiadiazol-2-amine?
The InChIKey is VGJBQCQKDUXVNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrN4O2S3/c1-20-10-3-8(9(15)4-11(10)21-2)12-17-7(5-22-12)6-23-14-19-18-13(16)24-14/h3-5H,6H2,1-2H3,(H2,16,18).
What are the key properties of 5-[[2-(2-bromo-4,5-dimethoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-1,3,4-thiadiazol-2-amine?
5-[[2-(2-bromo-4,5-dimethoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-1,3,4-thiadiazol-2-amine has a molecular weight of 445.39 g/mol, XLogP of 4.32, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-(2-bromo-4,5-dimethoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 17349496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).