2-acetyloxybenzoic acid;3-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]-N'-sulfamoylpropanimidamide

C17H23N7O6S3 — CID 11988382

IUPAC2-acetyloxybenzoic acid;3-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]-N'-sulfamoylpropanimidamide
SMILESCC(=O)Oc1ccccc1C(=O)O.NC(N)=Nc1nc(CSCC/C(N)=N/S(N)(=O)=O)cs1
InChIInChI=1S/C9H8O4.C8H15N7O2S3/c1-6(10)13-8-5-3-2-4-7(8)9(11)12;9-6(15-20(12,16)17)1-2-18-3-5-4-19-8(13-5)14-7(10)11/h2-5H,1H3,(H,11,12);4H,1-3H2,(H2,9,15)(H2,12,16,17)(H4,10,11,13,14)
InChIKeyBUCBCFZAFJVBRY-UHFFFAOYSA-N
MW517.62 g/mol
LogP0.54
Rot. Bonds9

About 2-acetyloxybenzoic acid;3-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]-N'-sulfamoylpropanimidamide

2-acetyloxybenzoic acid;3-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]-N'-sulfamoylpropanimidamide (PubChem CID 11988382) has the molecular formula C17H23N7O6S3 and a molecular weight of 517.62 g/mol. Its IUPAC name is 2-acetyloxybenzoic acid;3-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]-N'-sulfamoylpropanimidamide.

Molecular Properties

Compound Name2-acetyloxybenzoic acid;3-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]-N'-sulfamoylpropanimidamide
PubChem CID11988382
Molecular FormulaC17H23N7O6S3
Molecular Weight517.62 g/mol
Exact Mass517.09
IUPAC Name2-acetyloxybenzoic acid;3-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]-N'-sulfamoylpropanimidamide
SMILESCC(=O)Oc1ccccc1C(=O)O.NC(N)=Nc1nc(CSCC/C(N)=N/S(N)(=O)=O)cs1
InChIInChI=1S/C9H8O4.C8H15N7O2S3/c1-6(10)13-8-5-3-2-4-7(8)9(11)12;9-6(15-20(12,16)17)1-2-18-3-5-4-19-8(13-5)14-7(10)11/h2-5H,1H3,(H,11,12);4H,1-3H2,(H2,9,15)(H2,12,16,17)(H4,10,11,13,14)
InChIKeyBUCBCFZAFJVBRY-UHFFFAOYSA-N
XLogP0.54
TPSA239.43 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.62
LogP ≤ 50.54
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

Methyl 2-((2-aminothiazol-4-yl)methoxy)-4-fluorobenzoate
CID 86642874
2-[(2-Acetamido-1,3-thiazol-4-yl)methoxy]-6-fluorobenzoic acid
CID 107014111
4-Fluoro-2-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethoxy]benzoic acid
CID 107014284
2-[(2-Acetamido-1,3-thiazol-4-yl)methoxy]-4-fluorobenzoic acid
CID 107014550
2-[(2-Acetamido-1,3-thiazol-4-yl)methoxy]-5-fluorobenzoic acid
CID 115297888
5-Fluoro-2-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethoxy]benzoic acid
CID 115298090
2-[2-(4-Tert-butyl-1,3-thiazol-2-yl)ethoxy]benzoic acid
CID 57157244
Methyl 2-[2-(2-amino-1,3-thiazol-4-yl)ethoxy]benzoate
CID 86594949
2-(2-Amino-5-ethyl-1,3-thiazol-4-yl)acetic acid;methyl 2-[2-(2-amino-1,3-thiazol-4-yl)ethoxy]benzoate
CID 88112542
[2-(2-Amino-1,3-thiazole-4-carbonyl)phenyl] acetate
CID 154137862
Methyl 2-[(2-amino-1,3-thiazol-4-yl)methoxy]-4-fluorobenzoate;methyl 4-fluoro-2-hydroxybenzoate
CID 158970258
3-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]-N'-sulfamoylpropanimidamide;4-oxochromene-2-carboxylic acid
CID 173364607

Frequently Asked Questions

What is the IUPAC name of 2-acetyloxybenzoic acid;3-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]-N'-sulfamoylpropanimidamide?
The IUPAC name of 2-acetyloxybenzoic acid;3-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]-N'-sulfamoylpropanimidamide (CID 11988382) is 2-acetyloxybenzoic acid;3-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]-N'-sulfamoylpropanimidamide.
What is the SMILES notation for 2-acetyloxybenzoic acid;3-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]-N'-sulfamoylpropanimidamide?
The canonical SMILES for 2-acetyloxybenzoic acid;3-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]-N'-sulfamoylpropanimidamide is CC(=O)Oc1ccccc1C(=O)O.NC(N)=Nc1nc(CSCC/C(N)=N/S(N)(=O)=O)cs1.
What is the InChIKey of 2-acetyloxybenzoic acid;3-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]-N'-sulfamoylpropanimidamide?
The InChIKey is BUCBCFZAFJVBRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8O4.C8H15N7O2S3/c1-6(10)13-8-5-3-2-4-7(8)9(11)12;9-6(15-20(12,16)17)1-2-18-3-5-4-19-8(13-5)14-7(10)11/h2-5H,1H3,(H,11,12);4H,1-3H2,(H2,9,15)(H2,12,16,17)(H4,10,11,13,14).
What are the key properties of 2-acetyloxybenzoic acid;3-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]-N'-sulfamoylpropanimidamide?
2-acetyloxybenzoic acid;3-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]-N'-sulfamoylpropanimidamide has a molecular weight of 517.62 g/mol, XLogP of 0.54, 9 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyloxybenzoic acid;3-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]-N'-sulfamoylpropanimidamide is sourced from PubChem (CID 11988382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).