(2-benzylimino-1,3-thiazinan-3-yl)-(4-nitrophenyl)methanone

C18H17N3O3S — CID 2123940

IUPAC(2-benzylimino-1,3-thiazinan-3-yl)-(4-nitrophenyl)methanone
SMILESO=C(c1ccc([N+](=O)[O-])cc1)N1CCCS/C1=N\Cc1ccccc1
InChIInChI=1S/C18H17N3O3S/c22-17(15-7-9-16(10-8-15)21(23)24)20-11-4-12-25-18(20)19-13-14-5-2-1-3-6-14/h1-3,5-10H,4,11-13H2/b19-18-
InChIKeyKQWUNEOKAKHAOI-HNENSFHCSA-N
MW355.42 g/mol
LogP3.73
Rot. Bonds4

About (2-benzylimino-1,3-thiazinan-3-yl)-(4-nitrophenyl)methanone

(2-benzylimino-1,3-thiazinan-3-yl)-(4-nitrophenyl)methanone (PubChem CID 2123940) has the molecular formula C18H17N3O3S and a molecular weight of 355.42 g/mol. Its IUPAC name is (2-benzylimino-1,3-thiazinan-3-yl)-(4-nitrophenyl)methanone.

Molecular Properties

Compound Name(2-benzylimino-1,3-thiazinan-3-yl)-(4-nitrophenyl)methanone
PubChem CID2123940
Molecular FormulaC18H17N3O3S
Molecular Weight355.42 g/mol
Exact Mass355.10
IUPAC Name(2-benzylimino-1,3-thiazinan-3-yl)-(4-nitrophenyl)methanone
SMILESO=C(c1ccc([N+](=O)[O-])cc1)N1CCCS/C1=N\Cc1ccccc1
InChIInChI=1S/C18H17N3O3S/c22-17(15-7-9-16(10-8-15)21(23)24)20-11-4-12-25-18(20)19-13-14-5-2-1-3-6-14/h1-3,5-10H,4,11-13H2/b19-18-
InChIKeyKQWUNEOKAKHAOI-HNENSFHCSA-N
XLogP3.73
TPSA75.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.42
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[2-(2-methoxy-5-methylphenyl)imino-1,3-thiazinan-3-yl]-(4-nitrophenyl)methanone
CID 3688656
1-(4-nitrobenzoyl)pyrrolidin-2-one
CID 829246
(4-benzylpiperidin-1-yl)-(4-nitrophenyl)methanone
CID 814715
(4-nitrophenyl)-(4-phenylmethoxypiperidin-1-yl)methanone
CID 12806999
[4-(4-nitrobenzoyl)piperazin-1-yl]-(4-nitrophenyl)methanone
CID 3092238
(7-nitro-3,4-dihydro-2H-quinolin-1-yl)-phenylmethanone
CID 110291906
N-(3-methyl-1,3-thiazolidin-2-ylidene)-4-nitrobenzamide
CID 50878483
[2-(2-methylphenyl)imino-1,3-thiazinan-3-yl]-(4-morpholin-4-yl-3-nitrophenyl)methanone
CID 18284435
N-(1-benzoyl-3,4-dihydro-2H-quinolin-7-yl)-4-nitrobenzamide
CID 16835048
ethyl (2E)-2-(3-benzyl-1,3-thiazolidin-2-ylidene)-2-(4-nitrophenyl)acetate
CID 10548064
1-(4-nitrobenzoyl)-4-phenylpyrrolidin-2-one
CID 4171984
[4-(2-fluorobenzoyl)piperazin-1-yl]-(4-nitrophenyl)methanone
CID 579725

Frequently Asked Questions

What is the IUPAC name of (2-benzylimino-1,3-thiazinan-3-yl)-(4-nitrophenyl)methanone?
The IUPAC name of (2-benzylimino-1,3-thiazinan-3-yl)-(4-nitrophenyl)methanone (CID 2123940) is (2-benzylimino-1,3-thiazinan-3-yl)-(4-nitrophenyl)methanone.
What is the SMILES notation for (2-benzylimino-1,3-thiazinan-3-yl)-(4-nitrophenyl)methanone?
The canonical SMILES for (2-benzylimino-1,3-thiazinan-3-yl)-(4-nitrophenyl)methanone is O=C(c1ccc([N+](=O)[O-])cc1)N1CCCS/C1=N\Cc1ccccc1.
What is the InChIKey of (2-benzylimino-1,3-thiazinan-3-yl)-(4-nitrophenyl)methanone?
The InChIKey is KQWUNEOKAKHAOI-HNENSFHCSA-N. The full InChI is InChI=1S/C18H17N3O3S/c22-17(15-7-9-16(10-8-15)21(23)24)20-11-4-12-25-18(20)19-13-14-5-2-1-3-6-14/h1-3,5-10H,4,11-13H2/b19-18-.
What are the key properties of (2-benzylimino-1,3-thiazinan-3-yl)-(4-nitrophenyl)methanone?
(2-benzylimino-1,3-thiazinan-3-yl)-(4-nitrophenyl)methanone has a molecular weight of 355.42 g/mol, XLogP of 3.73, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-benzylimino-1,3-thiazinan-3-yl)-(4-nitrophenyl)methanone is sourced from PubChem (CID 2123940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).