methyl 5-[[(2,2-dioxo-3,4-dihydro-[1,2,4]thiadiazino[3,4-b][1,3]benzothiazole-8-carbonyl)-methylamino]methyl]-2-methylfuran-3-carboxylate

C19H19N3O6S2 — CID 55461963

IUPACmethyl 5-[[(2,2-dioxo-3,4-dihydro-[1,2,4]thiadiazino[3,4-b][1,3]benzothiazole-8-carbonyl)-methylamino]methyl]-2-methylfuran-3-carboxylate
SMILESCOC(=O)c1cc(CN(C)C(=O)c2ccc3c(c2)SC2=NS(=O)(=O)CCN23)oc1C
InChIInChI=1S/C19H19N3O6S2/c1-11-14(18(24)27-3)9-13(28-11)10-21(2)17(23)12-4-5-15-16(8-12)29-19-20-30(25,26)7-6-22(15)19/h4-5,8-9H,6-7,10H2,1-3H3
InChIKeyPHEKSYZHCDCQNT-UHFFFAOYSA-N
MW449.51 g/mol
LogP2.26
Rot. Bonds4

About methyl 5-[[(2,2-dioxo-3,4-dihydro-[1,2,4]thiadiazino[3,4-b][1,3]benzothiazole-8-carbonyl)-methylamino]methyl]-2-methylfuran-3-carboxylate

methyl 5-[[(2,2-dioxo-3,4-dihydro-[1,2,4]thiadiazino[3,4-b][1,3]benzothiazole-8-carbonyl)-methylamino]methyl]-2-methylfuran-3-carboxylate (PubChem CID 55461963) has the molecular formula C19H19N3O6S2 and a molecular weight of 449.51 g/mol. Its IUPAC name is methyl 5-[[(2,2-dioxo-3,4-dihydro-[1,2,4]thiadiazino[3,4-b][1,3]benzothiazole-8-carbonyl)-methylamino]methyl]-2-methylfuran-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-[[(2,2-dioxo-3,4-dihydro-[1,2,4]thiadiazino[3,4-b][1,3]benzothiazole-8-carbonyl)-methylamino]methyl]-2-methylfuran-3-carboxylate
PubChem CID55461963
Molecular FormulaC19H19N3O6S2
Molecular Weight449.51 g/mol
Exact Mass449.07
IUPAC Namemethyl 5-[[(2,2-dioxo-3,4-dihydro-[1,2,4]thiadiazino[3,4-b][1,3]benzothiazole-8-carbonyl)-methylamino]methyl]-2-methylfuran-3-carboxylate
SMILESCOC(=O)c1cc(CN(C)C(=O)c2ccc3c(c2)SC2=NS(=O)(=O)CCN23)oc1C
InChIInChI=1S/C19H19N3O6S2/c1-11-14(18(24)27-3)9-13(28-11)10-21(2)17(23)12-4-5-15-16(8-12)29-19-20-30(25,26)7-6-22(15)19/h4-5,8-9H,6-7,10H2,1-3H3
InChIKeyPHEKSYZHCDCQNT-UHFFFAOYSA-N
XLogP2.26
TPSA109.49 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.51
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze methyl 5-[[(2,2-dioxo-3,4-dihydro-[1,2,4]thiadiazino[3,4-b][1,3]benzothiazole-8-carbonyl)-methylamino]methyl]-2-methylfuran-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[[(2,2-dioxo-3,4-dihydro-[1,2,4]thiadiazino[3,4-b][1,3]benzothiazole-8-carbonyl)-methylamino]methyl]-2-methylfuran-3-carboxylate?
The IUPAC name of methyl 5-[[(2,2-dioxo-3,4-dihydro-[1,2,4]thiadiazino[3,4-b][1,3]benzothiazole-8-carbonyl)-methylamino]methyl]-2-methylfuran-3-carboxylate (CID 55461963) is methyl 5-[[(2,2-dioxo-3,4-dihydro-[1,2,4]thiadiazino[3,4-b][1,3]benzothiazole-8-carbonyl)-methylamino]methyl]-2-methylfuran-3-carboxylate.
What is the SMILES notation for methyl 5-[[(2,2-dioxo-3,4-dihydro-[1,2,4]thiadiazino[3,4-b][1,3]benzothiazole-8-carbonyl)-methylamino]methyl]-2-methylfuran-3-carboxylate?
The canonical SMILES for methyl 5-[[(2,2-dioxo-3,4-dihydro-[1,2,4]thiadiazino[3,4-b][1,3]benzothiazole-8-carbonyl)-methylamino]methyl]-2-methylfuran-3-carboxylate is COC(=O)c1cc(CN(C)C(=O)c2ccc3c(c2)SC2=NS(=O)(=O)CCN23)oc1C.
What is the InChIKey of methyl 5-[[(2,2-dioxo-3,4-dihydro-[1,2,4]thiadiazino[3,4-b][1,3]benzothiazole-8-carbonyl)-methylamino]methyl]-2-methylfuran-3-carboxylate?
The InChIKey is PHEKSYZHCDCQNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O6S2/c1-11-14(18(24)27-3)9-13(28-11)10-21(2)17(23)12-4-5-15-16(8-12)29-19-20-30(25,26)7-6-22(15)19/h4-5,8-9H,6-7,10H2,1-3H3.
What are the key properties of methyl 5-[[(2,2-dioxo-3,4-dihydro-[1,2,4]thiadiazino[3,4-b][1,3]benzothiazole-8-carbonyl)-methylamino]methyl]-2-methylfuran-3-carboxylate?
methyl 5-[[(2,2-dioxo-3,4-dihydro-[1,2,4]thiadiazino[3,4-b][1,3]benzothiazole-8-carbonyl)-methylamino]methyl]-2-methylfuran-3-carboxylate has a molecular weight of 449.51 g/mol, XLogP of 2.26, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[(2,2-dioxo-3,4-dihydro-[1,2,4]thiadiazino[3,4-b][1,3]benzothiazole-8-carbonyl)-methylamino]methyl]-2-methylfuran-3-carboxylate is sourced from PubChem (CID 55461963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).