4-[methyl-[methyl-(1-methylsulfanylethylideneamino)oxycarbonylamino]sulfanylcarbamoyl]oxybenzoic acid

C14H17N3O6S2 — CID 54051687

IUPAC4-[methyl-[methyl-(1-methylsulfanylethylideneamino)oxycarbonylamino]sulfanylcarbamoyl]oxybenzoic acid
SMILESCSC(C)=NOC(=O)N(C)SN(C)C(=O)Oc1ccc(C(=O)O)cc1
InChIInChI=1S/C14H17N3O6S2/c1-9(24-4)15-23-14(21)17(3)25-16(2)13(20)22-11-7-5-10(6-8-11)12(18)19/h5-8H,1-4H3,(H,18,19)
InChIKeyLTIHHXPYGCTVJK-UHFFFAOYSA-N
MW387.44 g/mol
LogP3.14
Rot. Bonds5

About 4-[methyl-[methyl-(1-methylsulfanylethylideneamino)oxycarbonylamino]sulfanylcarbamoyl]oxybenzoic acid

4-[methyl-[methyl-(1-methylsulfanylethylideneamino)oxycarbonylamino]sulfanylcarbamoyl]oxybenzoic acid (PubChem CID 54051687) has the molecular formula C14H17N3O6S2 and a molecular weight of 387.44 g/mol. Its IUPAC name is 4-[methyl-[methyl-(1-methylsulfanylethylideneamino)oxycarbonylamino]sulfanylcarbamoyl]oxybenzoic acid.

Molecular Properties

Compound Name4-[methyl-[methyl-(1-methylsulfanylethylideneamino)oxycarbonylamino]sulfanylcarbamoyl]oxybenzoic acid
PubChem CID54051687
Molecular FormulaC14H17N3O6S2
Molecular Weight387.44 g/mol
Exact Mass387.06
IUPAC Name4-[methyl-[methyl-(1-methylsulfanylethylideneamino)oxycarbonylamino]sulfanylcarbamoyl]oxybenzoic acid
SMILESCSC(C)=NOC(=O)N(C)SN(C)C(=O)Oc1ccc(C(=O)O)cc1
InChIInChI=1S/C14H17N3O6S2/c1-9(24-4)15-23-14(21)17(3)25-16(2)13(20)22-11-7-5-10(6-8-11)12(18)19/h5-8H,1-4H3,(H,18,19)
InChIKeyLTIHHXPYGCTVJK-UHFFFAOYSA-N
XLogP3.14
TPSA108.74 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.44
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[methyl-[methyl-(1-methylsulfanylethylideneamino)oxycarbonylamino]sulfanylcarbamoyl]oxybenzoic acid?
The IUPAC name of 4-[methyl-[methyl-(1-methylsulfanylethylideneamino)oxycarbonylamino]sulfanylcarbamoyl]oxybenzoic acid (CID 54051687) is 4-[methyl-[methyl-(1-methylsulfanylethylideneamino)oxycarbonylamino]sulfanylcarbamoyl]oxybenzoic acid.
What is the SMILES notation for 4-[methyl-[methyl-(1-methylsulfanylethylideneamino)oxycarbonylamino]sulfanylcarbamoyl]oxybenzoic acid?
The canonical SMILES for 4-[methyl-[methyl-(1-methylsulfanylethylideneamino)oxycarbonylamino]sulfanylcarbamoyl]oxybenzoic acid is CSC(C)=NOC(=O)N(C)SN(C)C(=O)Oc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[methyl-[methyl-(1-methylsulfanylethylideneamino)oxycarbonylamino]sulfanylcarbamoyl]oxybenzoic acid?
The InChIKey is LTIHHXPYGCTVJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O6S2/c1-9(24-4)15-23-14(21)17(3)25-16(2)13(20)22-11-7-5-10(6-8-11)12(18)19/h5-8H,1-4H3,(H,18,19).
What are the key properties of 4-[methyl-[methyl-(1-methylsulfanylethylideneamino)oxycarbonylamino]sulfanylcarbamoyl]oxybenzoic acid?
4-[methyl-[methyl-(1-methylsulfanylethylideneamino)oxycarbonylamino]sulfanylcarbamoyl]oxybenzoic acid has a molecular weight of 387.44 g/mol, XLogP of 3.14, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[methyl-[methyl-(1-methylsulfanylethylideneamino)oxycarbonylamino]sulfanylcarbamoyl]oxybenzoic acid is sourced from PubChem (CID 54051687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).