2-[[5-(2-bromo-5-chloro-4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid

C11H9BrClN3O2S2 — CID 104724547

IUPAC2-[[5-(2-bromo-5-chloro-4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid
SMILESCc1cc(Br)c(Nc2nnc(SCC(=O)O)s2)cc1Cl
InChIInChI=1S/C11H9BrClN3O2S2/c1-5-2-6(12)8(3-7(5)13)14-10-15-16-11(20-10)19-4-9(17)18/h2-3H,4H2,1H3,(H,14,15)(H,17,18)
InChIKeyNVXDDVOBRQXKFB-UHFFFAOYSA-N
MW394.70 g/mol
LogP4.18
Rot. Bonds5

About 2-[[5-(2-bromo-5-chloro-4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid

2-[[5-(2-bromo-5-chloro-4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid (PubChem CID 104724547) has the molecular formula C11H9BrClN3O2S2 and a molecular weight of 394.70 g/mol. Its IUPAC name is 2-[[5-(2-bromo-5-chloro-4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[5-(2-bromo-5-chloro-4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid
PubChem CID104724547
Molecular FormulaC11H9BrClN3O2S2
Molecular Weight394.70 g/mol
Exact Mass392.90
IUPAC Name2-[[5-(2-bromo-5-chloro-4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid
SMILESCc1cc(Br)c(Nc2nnc(SCC(=O)O)s2)cc1Cl
InChIInChI=1S/C11H9BrClN3O2S2/c1-5-2-6(12)8(3-7(5)13)14-10-15-16-11(20-10)19-4-9(17)18/h2-3H,4H2,1H3,(H,14,15)(H,17,18)
InChIKeyNVXDDVOBRQXKFB-UHFFFAOYSA-N
XLogP4.18
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.70
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[[5-(2-bromo-5-chloro-4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid with MolForge

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Related Compounds

2-[[5-(2,4-dibromoanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid
CID 61474271
2-[[5-(3,5-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid
CID 29064331
2-[[5-(2,4,6-tribromoanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid
CID 29064145
2-[[5-(2,6-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid
CID 2385843
2-[[5-(4-bromo-2,6-difluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid
CID 65499789
2-[[5-(3,5-difluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid
CID 29064357
2-[[5-(2,6-difluoro-3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid
CID 82820270
3-(2-bromo-5-chloro-4-methylanilino)-3-oxopropanoic acid
CID 104725181
2-[[5-(3-chloro-4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-chlorophenyl)acetamide
CID 27061853
N-(3-chloro-4-methylphenyl)-2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 7754303
2-[[5-(3-ethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid
CID 29064360
N-(5-chloro-2,4-dimethoxyphenyl)-2-[[5-(3-chloro-4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 24572404

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(2-bromo-5-chloro-4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[5-(2-bromo-5-chloro-4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid (CID 104724547) is 2-[[5-(2-bromo-5-chloro-4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[5-(2-bromo-5-chloro-4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[5-(2-bromo-5-chloro-4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid is Cc1cc(Br)c(Nc2nnc(SCC(=O)O)s2)cc1Cl.
What is the InChIKey of 2-[[5-(2-bromo-5-chloro-4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid?
The InChIKey is NVXDDVOBRQXKFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrClN3O2S2/c1-5-2-6(12)8(3-7(5)13)14-10-15-16-11(20-10)19-4-9(17)18/h2-3H,4H2,1H3,(H,14,15)(H,17,18).
What are the key properties of 2-[[5-(2-bromo-5-chloro-4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid?
2-[[5-(2-bromo-5-chloro-4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid has a molecular weight of 394.70 g/mol, XLogP of 4.18, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(2-bromo-5-chloro-4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid is sourced from PubChem (CID 104724547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).