[2-oxo-2-[(3-propylsulfanyl-1,2,4-thiadiazol-5-yl)amino]ethyl] 5-chloro-2-hydroxybenzoate

C14H14ClN3O4S2 — CID 17484579

IUPAC[2-oxo-2-[(3-propylsulfanyl-1,2,4-thiadiazol-5-yl)amino]ethyl] 5-chloro-2-hydroxybenzoate
SMILESCCCSc1nsc(NC(=O)COC(=O)c2cc(Cl)ccc2O)n1
InChIInChI=1S/C14H14ClN3O4S2/c1-2-5-23-14-17-13(24-18-14)16-11(20)7-22-12(21)9-6-8(15)3-4-10(9)19/h3-4,6,19H,2,5,7H2,1H3,(H,16,17,18,20)
InChIKeyIXWAMDNUMAVOLN-UHFFFAOYSA-N
MW387.87 g/mol
LogP3.19
Rot. Bonds7

About [2-oxo-2-[(3-propylsulfanyl-1,2,4-thiadiazol-5-yl)amino]ethyl] 5-chloro-2-hydroxybenzoate

[2-oxo-2-[(3-propylsulfanyl-1,2,4-thiadiazol-5-yl)amino]ethyl] 5-chloro-2-hydroxybenzoate (PubChem CID 17484579) has the molecular formula C14H14ClN3O4S2 and a molecular weight of 387.87 g/mol. Its IUPAC name is [2-oxo-2-[(3-propylsulfanyl-1,2,4-thiadiazol-5-yl)amino]ethyl] 5-chloro-2-hydroxybenzoate.

Molecular Properties

Compound Name[2-oxo-2-[(3-propylsulfanyl-1,2,4-thiadiazol-5-yl)amino]ethyl] 5-chloro-2-hydroxybenzoate
PubChem CID17484579
Molecular FormulaC14H14ClN3O4S2
Molecular Weight387.87 g/mol
Exact Mass387.01
IUPAC Name[2-oxo-2-[(3-propylsulfanyl-1,2,4-thiadiazol-5-yl)amino]ethyl] 5-chloro-2-hydroxybenzoate
SMILESCCCSc1nsc(NC(=O)COC(=O)c2cc(Cl)ccc2O)n1
InChIInChI=1S/C14H14ClN3O4S2/c1-2-5-23-14-17-13(24-18-14)16-11(20)7-22-12(21)9-6-8(15)3-4-10(9)19/h3-4,6,19H,2,5,7H2,1H3,(H,16,17,18,20)
InChIKeyIXWAMDNUMAVOLN-UHFFFAOYSA-N
XLogP3.19
TPSA101.41 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.87
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze [2-oxo-2-[(3-propylsulfanyl-1,2,4-thiadiazol-5-yl)amino]ethyl] 5-chloro-2-hydroxybenzoate with MolForge

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Related Compounds

propyl 5-chloro-2-hydroxybenzoate
CID 43389601
[2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] 5-chloro-2-hydroxybenzoate
CID 8604149
[2-(2,5-dimethylanilino)-2-oxoethyl] 5-chloro-2-hydroxybenzoate
CID 7366056
[2-oxo-2-(prop-2-ynylamino)ethyl] 5-chloro-2-hydroxybenzoate
CID 9286346
[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl] 5-chloro-2-hydroxybenzoate
CID 8850644
[2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 5-chloro-2-hydroxybenzoate
CID 8604243
[2-[[(2R)-1-(ethylamino)-1-oxopropan-2-yl]amino]-2-oxoethyl] 5-chloro-2-hydroxybenzoate
CID 9286413
2-methyl-2-[2-oxo-2-[(3-propylsulfanyl-1,2,4-thiadiazol-5-yl)amino]ethyl]sulfanylpropanoic acid
CID 81227681
2-(3-amino-4-methylpyrrolidin-1-yl)-N-(3-propylsulfanyl-1,2,4-thiadiazol-5-yl)acetamide
CID 103577112
[2-[[(1R)-1-cyclopropylethyl]amino]-2-oxoethyl] 5-chloro-2-hydroxybenzoate
CID 9286430
[2-[[(3R)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 5-chloro-2-hydroxybenzoate
CID 8604101
ethyl 5-chloro-2-propylsulfanylbenzoate
CID 82553574

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[(3-propylsulfanyl-1,2,4-thiadiazol-5-yl)amino]ethyl] 5-chloro-2-hydroxybenzoate?
The IUPAC name of [2-oxo-2-[(3-propylsulfanyl-1,2,4-thiadiazol-5-yl)amino]ethyl] 5-chloro-2-hydroxybenzoate (CID 17484579) is [2-oxo-2-[(3-propylsulfanyl-1,2,4-thiadiazol-5-yl)amino]ethyl] 5-chloro-2-hydroxybenzoate.
What is the SMILES notation for [2-oxo-2-[(3-propylsulfanyl-1,2,4-thiadiazol-5-yl)amino]ethyl] 5-chloro-2-hydroxybenzoate?
The canonical SMILES for [2-oxo-2-[(3-propylsulfanyl-1,2,4-thiadiazol-5-yl)amino]ethyl] 5-chloro-2-hydroxybenzoate is CCCSc1nsc(NC(=O)COC(=O)c2cc(Cl)ccc2O)n1.
What is the InChIKey of [2-oxo-2-[(3-propylsulfanyl-1,2,4-thiadiazol-5-yl)amino]ethyl] 5-chloro-2-hydroxybenzoate?
The InChIKey is IXWAMDNUMAVOLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClN3O4S2/c1-2-5-23-14-17-13(24-18-14)16-11(20)7-22-12(21)9-6-8(15)3-4-10(9)19/h3-4,6,19H,2,5,7H2,1H3,(H,16,17,18,20).
What are the key properties of [2-oxo-2-[(3-propylsulfanyl-1,2,4-thiadiazol-5-yl)amino]ethyl] 5-chloro-2-hydroxybenzoate?
[2-oxo-2-[(3-propylsulfanyl-1,2,4-thiadiazol-5-yl)amino]ethyl] 5-chloro-2-hydroxybenzoate has a molecular weight of 387.87 g/mol, XLogP of 3.19, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[(3-propylsulfanyl-1,2,4-thiadiazol-5-yl)amino]ethyl] 5-chloro-2-hydroxybenzoate is sourced from PubChem (CID 17484579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).