[2-(2-methoxy-5-methylphenyl)imino-1,3-thiazinan-3-yl]-(4-nitrophenyl)methanone

C19H19N3O4S — CID 3688656

IUPAC[2-(2-methoxy-5-methylphenyl)imino-1,3-thiazinan-3-yl]-(4-nitrophenyl)methanone
SMILESCOc1ccc(C)cc1/N=C1\SCCCN1C(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C19H19N3O4S/c1-13-4-9-17(26-2)16(12-13)20-19-21(10-3-11-27-19)18(23)14-5-7-15(8-6-14)22(24)25/h4-9,12H,3,10-11H2,1-2H3/b20-19-
InChIKeyBYVGMAKYZSVDLB-VXPUYCOJSA-N
MW385.45 g/mol
LogP4.18
Rot. Bonds4

About [2-(2-methoxy-5-methylphenyl)imino-1,3-thiazinan-3-yl]-(4-nitrophenyl)methanone

[2-(2-methoxy-5-methylphenyl)imino-1,3-thiazinan-3-yl]-(4-nitrophenyl)methanone (PubChem CID 3688656) has the molecular formula C19H19N3O4S and a molecular weight of 385.45 g/mol. Its IUPAC name is [2-(2-methoxy-5-methylphenyl)imino-1,3-thiazinan-3-yl]-(4-nitrophenyl)methanone.

Molecular Properties

Compound Name[2-(2-methoxy-5-methylphenyl)imino-1,3-thiazinan-3-yl]-(4-nitrophenyl)methanone
PubChem CID3688656
Molecular FormulaC19H19N3O4S
Molecular Weight385.45 g/mol
Exact Mass385.11
IUPAC Name[2-(2-methoxy-5-methylphenyl)imino-1,3-thiazinan-3-yl]-(4-nitrophenyl)methanone
SMILESCOc1ccc(C)cc1/N=C1\SCCCN1C(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C19H19N3O4S/c1-13-4-9-17(26-2)16(12-13)20-19-21(10-3-11-27-19)18(23)14-5-7-15(8-6-14)22(24)25/h4-9,12H,3,10-11H2,1-2H3/b20-19-
InChIKeyBYVGMAKYZSVDLB-VXPUYCOJSA-N
XLogP4.18
TPSA85.04 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.45
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone
CID 7947716
1-[2-(2-methoxy-5-methylphenyl)imino-1,3-thiazinan-3-yl]-2-(4-methoxyphenyl)ethanone
CID 3971741
(2-benzylimino-1,3-thiazinan-3-yl)-(4-nitrophenyl)methanone
CID 2123940
[2-(2,5-dimethylphenyl)imino-1,3-thiazinan-3-yl]-naphthalen-2-ylmethanone
CID 7943468
1-[2-(2-methoxy-5-methylphenyl)imino-1,3-thiazinan-3-yl]-3-(3-methoxyphenyl)prop-2-en-1-one
CID 3380810
2-[3-[2-(2-methoxy-5-methylphenyl)imino-1,3-thiazinan-3-yl]-3-oxopropyl]isoindole-1,3-dione
CID 3275380
(7-methyl-3,4-dihydro-2H-quinolin-1-yl)-(4-nitrophenyl)methanone
CID 895005
1-benzofuran-2-yl-[2-(2,5-dimethoxyphenyl)imino-1,3-thiazinan-3-yl]methanone
CID 2649696
N-(2-methoxy-4-nitrophenyl)-3-methyl-1,3-thiazolidin-2-imine
CID 22951404
N-(2-methoxy-5-methylphenyl)-4-(4-nitrophenyl)piperazine-1-carboxamide
CID 2958014
[(5S)-5-methyl-2-(3-methylphenyl)imino-1,3-thiazolidin-3-yl]-(4-nitrophenyl)methanone
CID 8839906
2-methoxy-5-[2-(2-methylphenyl)imino-1,3-thiazolidine-3-carbonyl]-N-propan-2-ylbenzenesulfonamide
CID 16592442

Frequently Asked Questions

What is the IUPAC name of [2-(2-methoxy-5-methylphenyl)imino-1,3-thiazinan-3-yl]-(4-nitrophenyl)methanone?
The IUPAC name of [2-(2-methoxy-5-methylphenyl)imino-1,3-thiazinan-3-yl]-(4-nitrophenyl)methanone (CID 3688656) is [2-(2-methoxy-5-methylphenyl)imino-1,3-thiazinan-3-yl]-(4-nitrophenyl)methanone.
What is the SMILES notation for [2-(2-methoxy-5-methylphenyl)imino-1,3-thiazinan-3-yl]-(4-nitrophenyl)methanone?
The canonical SMILES for [2-(2-methoxy-5-methylphenyl)imino-1,3-thiazinan-3-yl]-(4-nitrophenyl)methanone is COc1ccc(C)cc1/N=C1\SCCCN1C(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of [2-(2-methoxy-5-methylphenyl)imino-1,3-thiazinan-3-yl]-(4-nitrophenyl)methanone?
The InChIKey is BYVGMAKYZSVDLB-VXPUYCOJSA-N. The full InChI is InChI=1S/C19H19N3O4S/c1-13-4-9-17(26-2)16(12-13)20-19-21(10-3-11-27-19)18(23)14-5-7-15(8-6-14)22(24)25/h4-9,12H,3,10-11H2,1-2H3/b20-19-.
What are the key properties of [2-(2-methoxy-5-methylphenyl)imino-1,3-thiazinan-3-yl]-(4-nitrophenyl)methanone?
[2-(2-methoxy-5-methylphenyl)imino-1,3-thiazinan-3-yl]-(4-nitrophenyl)methanone has a molecular weight of 385.45 g/mol, XLogP of 4.18, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methoxy-5-methylphenyl)imino-1,3-thiazinan-3-yl]-(4-nitrophenyl)methanone is sourced from PubChem (CID 3688656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).