methyl 3-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)amino]benzoate

C10H9N3O2S2 — CID 82133986

IUPACmethyl 3-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)amino]benzoate
SMILESCOC(=O)c1cccc(Nc2n[nH]c(=S)s2)c1
InChIInChI=1S/C10H9N3O2S2/c1-15-8(14)6-3-2-4-7(5-6)11-9-12-13-10(16)17-9/h2-5H,1H3,(H,11,12)(H,13,16)
InChIKeyZDUWGROVXGCZOP-UHFFFAOYSA-N
MW267.34 g/mol
LogP2.73
Rot. Bonds3

About methyl 3-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)amino]benzoate

methyl 3-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)amino]benzoate (PubChem CID 82133986) has the molecular formula C10H9N3O2S2 and a molecular weight of 267.34 g/mol. Its IUPAC name is methyl 3-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)amino]benzoate.

Molecular Properties

Compound Namemethyl 3-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)amino]benzoate
PubChem CID82133986
Molecular FormulaC10H9N3O2S2
Molecular Weight267.34 g/mol
Exact Mass267.01
IUPAC Namemethyl 3-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)amino]benzoate
SMILESCOC(=O)c1cccc(Nc2n[nH]c(=S)s2)c1
InChIInChI=1S/C10H9N3O2S2/c1-15-8(14)6-3-2-4-7(5-6)11-9-12-13-10(16)17-9/h2-5H,1H3,(H,11,12)(H,13,16)
InChIKeyZDUWGROVXGCZOP-UHFFFAOYSA-N
XLogP2.73
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.34
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze methyl 3-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)amino]benzoate with MolForge

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Related Compounds

5-(3-fluoroanilino)-3H-1,3,4-thiadiazole-2-thione
CID 2818751
methyl 3-[(3-sulfanylidene-2H-1,2,4-triazin-5-yl)amino]benzoate
CID 23412186
methyl 3-[[4-[5-[2-(3-methoxycarbonylanilino)-1,3-thiazol-4-yl]-3-pyridinyl]-1,3-thiazol-2-yl]amino]benzoate
CID 139227752
methyl 3-[[4-(furan-2-yl)-1,3-thiazol-2-yl]amino]benzoate
CID 84566051
methyl 3-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]benzoate
CID 84565441
methyl 3-[(4,6-dimethylpyrimidin-2-yl)amino]benzoate
CID 4073777
methyl 3-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]benzoate
CID 84565454
ethane;formamide;methyl 3-(pyridin-4-ylamino)benzoate
CID 143301248
methyl 3-(carbamoylamino)benzoate
CID 2822841
methyl 3-[[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]amino]benzoate
CID 84565448
methyl 3-[[4-amino-5-(3-methylbutanoyl)-1,3-thiazol-2-yl]amino]benzoate
CID 50761493
methyl 3-hydrazinylbenzoate;hydrochloride
CID 23285088

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)amino]benzoate?
The IUPAC name of methyl 3-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)amino]benzoate (CID 82133986) is methyl 3-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)amino]benzoate.
What is the SMILES notation for methyl 3-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)amino]benzoate?
The canonical SMILES for methyl 3-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)amino]benzoate is COC(=O)c1cccc(Nc2n[nH]c(=S)s2)c1.
What is the InChIKey of methyl 3-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)amino]benzoate?
The InChIKey is ZDUWGROVXGCZOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9N3O2S2/c1-15-8(14)6-3-2-4-7(5-6)11-9-12-13-10(16)17-9/h2-5H,1H3,(H,11,12)(H,13,16).
What are the key properties of methyl 3-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)amino]benzoate?
methyl 3-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)amino]benzoate has a molecular weight of 267.34 g/mol, XLogP of 2.73, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)amino]benzoate is sourced from PubChem (CID 82133986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).