3-(1,3-benzodioxol-5-ylmethyl)-4-oxo-2-phenylimino-1,3-thiazinane-6-carboxamide

C19H17N3O4S — CID 652368

IUPAC3-(1,3-benzodioxol-5-ylmethyl)-4-oxo-2-phenylimino-1,3-thiazinane-6-carboxamide
SMILESNC(=O)C1CC(=O)N(Cc2ccc3c(c2)OCO3)/C(=N/c2ccccc2)S1
InChIInChI=1S/C19H17N3O4S/c20-18(24)16-9-17(23)22(19(27-16)21-13-4-2-1-3-5-13)10-12-6-7-14-15(8-12)26-11-25-14/h1-8,16H,9-11H2,(H2,20,24)/b21-19-
InChIKeyCIQWHNGPEZUBJV-VZCXRCSSSA-N
MW383.43 g/mol
LogP2.42
Rot. Bonds4

About 3-(1,3-benzodioxol-5-ylmethyl)-4-oxo-2-phenylimino-1,3-thiazinane-6-carboxamide

3-(1,3-benzodioxol-5-ylmethyl)-4-oxo-2-phenylimino-1,3-thiazinane-6-carboxamide (PubChem CID 652368) has the molecular formula C19H17N3O4S and a molecular weight of 383.43 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-ylmethyl)-4-oxo-2-phenylimino-1,3-thiazinane-6-carboxamide.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-ylmethyl)-4-oxo-2-phenylimino-1,3-thiazinane-6-carboxamide
PubChem CID652368
Molecular FormulaC19H17N3O4S
Molecular Weight383.43 g/mol
Exact Mass383.09
IUPAC Name3-(1,3-benzodioxol-5-ylmethyl)-4-oxo-2-phenylimino-1,3-thiazinane-6-carboxamide
SMILESNC(=O)C1CC(=O)N(Cc2ccc3c(c2)OCO3)/C(=N/c2ccccc2)S1
InChIInChI=1S/C19H17N3O4S/c20-18(24)16-9-17(23)22(19(27-16)21-13-4-2-1-3-5-13)10-12-6-7-14-15(8-12)26-11-25-14/h1-8,16H,9-11H2,(H2,20,24)/b21-19-
InChIKeyCIQWHNGPEZUBJV-VZCXRCSSSA-N
XLogP2.42
TPSA94.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.43
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-ylmethyl)-4-oxo-2-phenylimino-1,3-thiazinane-6-carboxamide?
The IUPAC name of 3-(1,3-benzodioxol-5-ylmethyl)-4-oxo-2-phenylimino-1,3-thiazinane-6-carboxamide (CID 652368) is 3-(1,3-benzodioxol-5-ylmethyl)-4-oxo-2-phenylimino-1,3-thiazinane-6-carboxamide.
What is the SMILES notation for 3-(1,3-benzodioxol-5-ylmethyl)-4-oxo-2-phenylimino-1,3-thiazinane-6-carboxamide?
The canonical SMILES for 3-(1,3-benzodioxol-5-ylmethyl)-4-oxo-2-phenylimino-1,3-thiazinane-6-carboxamide is NC(=O)C1CC(=O)N(Cc2ccc3c(c2)OCO3)/C(=N/c2ccccc2)S1.
What is the InChIKey of 3-(1,3-benzodioxol-5-ylmethyl)-4-oxo-2-phenylimino-1,3-thiazinane-6-carboxamide?
The InChIKey is CIQWHNGPEZUBJV-VZCXRCSSSA-N. The full InChI is InChI=1S/C19H17N3O4S/c20-18(24)16-9-17(23)22(19(27-16)21-13-4-2-1-3-5-13)10-12-6-7-14-15(8-12)26-11-25-14/h1-8,16H,9-11H2,(H2,20,24)/b21-19-.
What are the key properties of 3-(1,3-benzodioxol-5-ylmethyl)-4-oxo-2-phenylimino-1,3-thiazinane-6-carboxamide?
3-(1,3-benzodioxol-5-ylmethyl)-4-oxo-2-phenylimino-1,3-thiazinane-6-carboxamide has a molecular weight of 383.43 g/mol, XLogP of 2.42, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-ylmethyl)-4-oxo-2-phenylimino-1,3-thiazinane-6-carboxamide is sourced from PubChem (CID 652368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).