methyl 2-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]benzoate

C14H15N3O3S — CID 3000070

IUPACmethyl 2-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)CSc1nccn1C
InChIInChI=1S/C14H15N3O3S/c1-17-8-7-15-14(17)21-9-12(18)16-11-6-4-3-5-10(11)13(19)20-2/h3-8H,9H2,1-2H3,(H,16,18)
InChIKeyDNZLFYUAPSPAGP-UHFFFAOYSA-N
MW305.36 g/mol
LogP1.94
Rot. Bonds5

About methyl 2-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]benzoate

methyl 2-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]benzoate (PubChem CID 3000070) has the molecular formula C14H15N3O3S and a molecular weight of 305.36 g/mol. Its IUPAC name is methyl 2-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]benzoate
PubChem CID3000070
Molecular FormulaC14H15N3O3S
Molecular Weight305.36 g/mol
Exact Mass305.08
IUPAC Namemethyl 2-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)CSc1nccn1C
InChIInChI=1S/C14H15N3O3S/c1-17-8-7-15-14(17)21-9-12(18)16-11-6-4-3-5-10(11)13(19)20-2/h3-8H,9H2,1-2H3,(H,16,18)
InChIKeyDNZLFYUAPSPAGP-UHFFFAOYSA-N
XLogP1.94
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.36
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]benzoate?
The IUPAC name of methyl 2-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]benzoate (CID 3000070) is methyl 2-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]benzoate.
What is the SMILES notation for methyl 2-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]benzoate?
The canonical SMILES for methyl 2-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]benzoate is COC(=O)c1ccccc1NC(=O)CSc1nccn1C.
What is the InChIKey of methyl 2-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]benzoate?
The InChIKey is DNZLFYUAPSPAGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O3S/c1-17-8-7-15-14(17)21-9-12(18)16-11-6-4-3-5-10(11)13(19)20-2/h3-8H,9H2,1-2H3,(H,16,18).
What are the key properties of methyl 2-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]benzoate?
methyl 2-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]benzoate has a molecular weight of 305.36 g/mol, XLogP of 1.94, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]benzoate is sourced from PubChem (CID 3000070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).