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

C19H17N3O4S — CID 1141378

IUPAC(6R)-3-(1,3-benzodioxol-5-ylmethyl)-4-oxo-2-phenylimino-1,3-thiazinane-6-carboxamide
SMILESNC(=O)[C@H]1CC(=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-/t16-/m1/s1
InChIKeyCIQWHNGPEZUBJV-BSBNDGSWSA-N
MW383.43 g/mol
LogP2.42
Rot. Bonds4

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

(6R)-3-(1,3-benzodioxol-5-ylmethyl)-4-oxo-2-phenylimino-1,3-thiazinane-6-carboxamide (PubChem CID 1141378) has the molecular formula C19H17N3O4S and a molecular weight of 383.43 g/mol. Its IUPAC name is (6R)-3-(1,3-benzodioxol-5-ylmethyl)-4-oxo-2-phenylimino-1,3-thiazinane-6-carboxamide.

Molecular Properties

Compound Name(6R)-3-(1,3-benzodioxol-5-ylmethyl)-4-oxo-2-phenylimino-1,3-thiazinane-6-carboxamide
PubChem CID1141378
Molecular FormulaC19H17N3O4S
Molecular Weight383.43 g/mol
Exact Mass383.09
IUPAC Name(6R)-3-(1,3-benzodioxol-5-ylmethyl)-4-oxo-2-phenylimino-1,3-thiazinane-6-carboxamide
SMILESNC(=O)[C@H]1CC(=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-/t16-/m1/s1
InChIKeyCIQWHNGPEZUBJV-BSBNDGSWSA-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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Related Compounds

3-(1,3-benzodioxol-5-ylmethyl)-4-oxo-N-phenyl-2-phenylimino-1,3-thiazinane-6-carboxamide
CID 3139575
(6S)-3-(1,3-benzodioxol-5-ylmethyl)-N-(4-chlorophenyl)-4-oxo-2-phenylimino-1,3-thiazinane-6-carboxamide
CID 92847618
(6R)-3-(1,3-benzodioxol-5-ylmethyl)-N-(4-chlorophenyl)-4-oxo-2-phenylimino-1,3-thiazinane-6-carboxamide
CID 92847619
(6S)-3-(1,3-benzodioxol-5-ylmethyl)-N-(3-chlorophenyl)-4-oxo-2-phenylimino-1,3-thiazinane-6-carboxamide
CID 1109756
(6R)-3-(1,3-benzodioxol-5-ylmethyl)-N-(2,4-dimethylphenyl)-4-oxo-2-phenylimino-1,3-thiazinane-6-carboxamide
CID 92847531
(6R)-3-(1,3-benzodioxol-5-ylmethyl)-N-(2-methoxyphenyl)-4-oxo-2-phenylimino-1,3-thiazinane-6-carboxamide
CID 40806286
(6S)-3-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-2-(4-fluorophenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide
CID 1141393
(6S)-3-(1,3-benzodioxol-5-ylmethyl)-2-(4-methoxyphenyl)imino-N-methyl-4-oxo-1,3-thiazinane-6-carboxamide
CID 1141383
2-(4-chlorophenyl)imino-3-[(4-chlorophenyl)methyl]-4-oxo-1,3-thiazinane-6-carboxamide
CID 4309602
4-[[(6S)-3-(1,3-benzodioxol-5-ylmethyl)-2-(4-fluorophenyl)imino-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoic acid
CID 98121511
(6S)-3-(1,3-benzodioxol-5-ylmethyl)-4-oxo-N-(2-phenylethyl)-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carboxamide
CID 1128922
(6S)-3-(1,3-benzodioxol-5-ylmethyl)-N-(4-chlorophenyl)-2-(4-fluorophenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide
CID 92847599

Frequently Asked Questions

What is the IUPAC name of (6R)-3-(1,3-benzodioxol-5-ylmethyl)-4-oxo-2-phenylimino-1,3-thiazinane-6-carboxamide?
The IUPAC name of (6R)-3-(1,3-benzodioxol-5-ylmethyl)-4-oxo-2-phenylimino-1,3-thiazinane-6-carboxamide (CID 1141378) is (6R)-3-(1,3-benzodioxol-5-ylmethyl)-4-oxo-2-phenylimino-1,3-thiazinane-6-carboxamide.
What is the SMILES notation for (6R)-3-(1,3-benzodioxol-5-ylmethyl)-4-oxo-2-phenylimino-1,3-thiazinane-6-carboxamide?
The canonical SMILES for (6R)-3-(1,3-benzodioxol-5-ylmethyl)-4-oxo-2-phenylimino-1,3-thiazinane-6-carboxamide is NC(=O)[C@H]1CC(=O)N(Cc2ccc3c(c2)OCO3)/C(=N/c2ccccc2)S1.
What is the InChIKey of (6R)-3-(1,3-benzodioxol-5-ylmethyl)-4-oxo-2-phenylimino-1,3-thiazinane-6-carboxamide?
The InChIKey is CIQWHNGPEZUBJV-BSBNDGSWSA-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-/t16-/m1/s1.
What are the key properties of (6R)-3-(1,3-benzodioxol-5-ylmethyl)-4-oxo-2-phenylimino-1,3-thiazinane-6-carboxamide?
(6R)-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 (6R)-3-(1,3-benzodioxol-5-ylmethyl)-4-oxo-2-phenylimino-1,3-thiazinane-6-carboxamide is sourced from PubChem (CID 1141378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).