2-[[5-(3-chloro-4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(3,4-dihydroxyphenyl)ethanone

C17H14ClN3O3S2 — CID 24519423

IUPAC2-[[5-(3-chloro-4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(3,4-dihydroxyphenyl)ethanone
SMILESCc1ccc(Nc2nnc(SCC(=O)c3ccc(O)c(O)c3)s2)cc1Cl
InChIInChI=1S/C17H14ClN3O3S2/c1-9-2-4-11(7-12(9)18)19-16-20-21-17(26-16)25-8-15(24)10-3-5-13(22)14(23)6-10/h2-7,22-23H,8H2,1H3,(H,19,20)
InChIKeyDRHXJBYMGZLNQV-UHFFFAOYSA-N
MW407.90 g/mol
LogP4.63
Rot. Bonds6

About 2-[[5-(3-chloro-4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(3,4-dihydroxyphenyl)ethanone

2-[[5-(3-chloro-4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(3,4-dihydroxyphenyl)ethanone (PubChem CID 24519423) has the molecular formula C17H14ClN3O3S2 and a molecular weight of 407.90 g/mol. Its IUPAC name is 2-[[5-(3-chloro-4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(3,4-dihydroxyphenyl)ethanone.

Molecular Properties

Compound Name2-[[5-(3-chloro-4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(3,4-dihydroxyphenyl)ethanone
PubChem CID24519423
Molecular FormulaC17H14ClN3O3S2
Molecular Weight407.90 g/mol
Exact Mass407.02
IUPAC Name2-[[5-(3-chloro-4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(3,4-dihydroxyphenyl)ethanone
SMILESCc1ccc(Nc2nnc(SCC(=O)c3ccc(O)c(O)c3)s2)cc1Cl
InChIInChI=1S/C17H14ClN3O3S2/c1-9-2-4-11(7-12(9)18)19-16-20-21-17(26-16)25-8-15(24)10-3-5-13(22)14(23)6-10/h2-7,22-23H,8H2,1H3,(H,19,20)
InChIKeyDRHXJBYMGZLNQV-UHFFFAOYSA-N
XLogP4.63
TPSA95.34 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.90
LogP ≤ 54.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

N-(3-chloro-4-methylphenyl)-2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 7754303
2-[[5-(3-chloro-4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-chlorophenyl)acetamide
CID 27061853
2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(3,4-dihydroxyphenyl)ethanone
CID 7855249
2-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(4-methylphenyl)ethanone
CID 39599961
2-[[5-(3-chloro-4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[[4-(dimethylamino)phenyl]methyl]acetamide
CID 27062076
N-(5-chloro-2,4-dimethoxyphenyl)-2-[[5-(3-chloro-4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 24572404
6-amino-5-[2-[[5-(3-chloro-4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]-1-propylpyrimidine-2,4-dione
CID 24522178
1-(4-tert-butylphenyl)-2-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
CID 7863050
N-[4-[2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]phenyl]acetamide
CID 8873910
(2R)-2-[[5-(3-chloro-4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 41137951
2-[[5-(3-chloro-4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[2-(1H-indol-3-yl)ethyl]acetamide
CID 24519462
4-[[2-[[5-(3,4-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzamide
CID 2584672

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(3-chloro-4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(3,4-dihydroxyphenyl)ethanone?
The IUPAC name of 2-[[5-(3-chloro-4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(3,4-dihydroxyphenyl)ethanone (CID 24519423) is 2-[[5-(3-chloro-4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(3,4-dihydroxyphenyl)ethanone.
What is the SMILES notation for 2-[[5-(3-chloro-4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(3,4-dihydroxyphenyl)ethanone?
The canonical SMILES for 2-[[5-(3-chloro-4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(3,4-dihydroxyphenyl)ethanone is Cc1ccc(Nc2nnc(SCC(=O)c3ccc(O)c(O)c3)s2)cc1Cl.
What is the InChIKey of 2-[[5-(3-chloro-4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(3,4-dihydroxyphenyl)ethanone?
The InChIKey is DRHXJBYMGZLNQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClN3O3S2/c1-9-2-4-11(7-12(9)18)19-16-20-21-17(26-16)25-8-15(24)10-3-5-13(22)14(23)6-10/h2-7,22-23H,8H2,1H3,(H,19,20).
What are the key properties of 2-[[5-(3-chloro-4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(3,4-dihydroxyphenyl)ethanone?
2-[[5-(3-chloro-4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(3,4-dihydroxyphenyl)ethanone has a molecular weight of 407.90 g/mol, XLogP of 4.63, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(3-chloro-4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(3,4-dihydroxyphenyl)ethanone is sourced from PubChem (CID 24519423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).