methyl 2-[phenyl-(1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl]sulfanyl-1H-imidazole-5-carboxylate

C19H15N3O5S2 — CID 54113365

IUPACmethyl 2-[phenyl-(1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl]sulfanyl-1H-imidazole-5-carboxylate
SMILESCOC(=O)c1cnc(SC(c2ccccc2)N2C(=O)c3ccccc3S2(=O)=O)[nH]1
InChIInChI=1S/C19H15N3O5S2/c1-27-18(24)14-11-20-19(21-14)28-17(12-7-3-2-4-8-12)22-16(23)13-9-5-6-10-15(13)29(22,25)26/h2-11,17H,1H3,(H,20,21)
InChIKeyNIQKSJBSWDPMAG-UHFFFAOYSA-N
MW429.48 g/mol
LogP2.83
Rot. Bonds5

About methyl 2-[phenyl-(1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl]sulfanyl-1H-imidazole-5-carboxylate

methyl 2-[phenyl-(1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl]sulfanyl-1H-imidazole-5-carboxylate (PubChem CID 54113365) has the molecular formula C19H15N3O5S2 and a molecular weight of 429.48 g/mol. Its IUPAC name is methyl 2-[phenyl-(1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl]sulfanyl-1H-imidazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-[phenyl-(1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl]sulfanyl-1H-imidazole-5-carboxylate
PubChem CID54113365
Molecular FormulaC19H15N3O5S2
Molecular Weight429.48 g/mol
Exact Mass429.05
IUPAC Namemethyl 2-[phenyl-(1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl]sulfanyl-1H-imidazole-5-carboxylate
SMILESCOC(=O)c1cnc(SC(c2ccccc2)N2C(=O)c3ccccc3S2(=O)=O)[nH]1
InChIInChI=1S/C19H15N3O5S2/c1-27-18(24)14-11-20-19(21-14)28-17(12-7-3-2-4-8-12)22-16(23)13-9-5-6-10-15(13)29(22,25)26/h2-11,17H,1H3,(H,20,21)
InChIKeyNIQKSJBSWDPMAG-UHFFFAOYSA-N
XLogP2.83
TPSA109.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.48
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[phenyl-(1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl]sulfanyl-1H-imidazole-5-carboxylate?
The IUPAC name of methyl 2-[phenyl-(1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl]sulfanyl-1H-imidazole-5-carboxylate (CID 54113365) is methyl 2-[phenyl-(1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl]sulfanyl-1H-imidazole-5-carboxylate.
What is the SMILES notation for methyl 2-[phenyl-(1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl]sulfanyl-1H-imidazole-5-carboxylate?
The canonical SMILES for methyl 2-[phenyl-(1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl]sulfanyl-1H-imidazole-5-carboxylate is COC(=O)c1cnc(SC(c2ccccc2)N2C(=O)c3ccccc3S2(=O)=O)[nH]1.
What is the InChIKey of methyl 2-[phenyl-(1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl]sulfanyl-1H-imidazole-5-carboxylate?
The InChIKey is NIQKSJBSWDPMAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15N3O5S2/c1-27-18(24)14-11-20-19(21-14)28-17(12-7-3-2-4-8-12)22-16(23)13-9-5-6-10-15(13)29(22,25)26/h2-11,17H,1H3,(H,20,21).
What are the key properties of methyl 2-[phenyl-(1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl]sulfanyl-1H-imidazole-5-carboxylate?
methyl 2-[phenyl-(1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl]sulfanyl-1H-imidazole-5-carboxylate has a molecular weight of 429.48 g/mol, XLogP of 2.83, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[phenyl-(1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl]sulfanyl-1H-imidazole-5-carboxylate is sourced from PubChem (CID 54113365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).