ethyl 2-(dimethylamino)-6-(4-nitrophenyl)imino-4-phenyl-1,3-thiazine-5-carboxylate

C21H20N4O4S — CID 135033891

IUPACethyl 2-(dimethylamino)-6-(4-nitrophenyl)imino-4-phenyl-1,3-thiazine-5-carboxylate
SMILESCCOC(=O)c1c(-c2ccccc2)nc(N(C)C)s/c1=N\c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C21H20N4O4S/c1-4-29-20(26)17-18(14-8-6-5-7-9-14)23-21(24(2)3)30-19(17)22-15-10-12-16(13-11-15)25(27)28/h5-13H,4H2,1-3H3/b22-19-
InChIKeyLIVVKASPPYPALS-QOCHGBHMSA-N
MW424.48 g/mol
LogP4.19
Rot. Bonds6

About ethyl 2-(dimethylamino)-6-(4-nitrophenyl)imino-4-phenyl-1,3-thiazine-5-carboxylate

ethyl 2-(dimethylamino)-6-(4-nitrophenyl)imino-4-phenyl-1,3-thiazine-5-carboxylate (PubChem CID 135033891) has the molecular formula C21H20N4O4S and a molecular weight of 424.48 g/mol. Its IUPAC name is ethyl 2-(dimethylamino)-6-(4-nitrophenyl)imino-4-phenyl-1,3-thiazine-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-(dimethylamino)-6-(4-nitrophenyl)imino-4-phenyl-1,3-thiazine-5-carboxylate
PubChem CID135033891
Molecular FormulaC21H20N4O4S
Molecular Weight424.48 g/mol
Exact Mass424.12
IUPAC Nameethyl 2-(dimethylamino)-6-(4-nitrophenyl)imino-4-phenyl-1,3-thiazine-5-carboxylate
SMILESCCOC(=O)c1c(-c2ccccc2)nc(N(C)C)s/c1=N\c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C21H20N4O4S/c1-4-29-20(26)17-18(14-8-6-5-7-9-14)23-21(24(2)3)30-19(17)22-15-10-12-16(13-11-15)25(27)28/h5-13H,4H2,1-3H3/b22-19-
InChIKeyLIVVKASPPYPALS-QOCHGBHMSA-N
XLogP4.19
TPSA97.93 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.48
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

CID 57408961
CID 57408961
5-O-ethyl 3-O-methyl 2-(bromomethyl)-4-(4-nitrophenyl)-6-phenylpyridine-3,5-dicarboxylate
CID 4738285
ethyl 2-methyl-4-(3-nitrophenyl)-6-phenylpyridine-3-carboxylate
CID 10248079
N,N-dimethyl-5-nitro-4-phenyl-1,3-thiazol-2-amine
CID 13144630
ethyl 2-[(2-methyl-5-nitrobenzoyl)amino]-4-phenyl-1,3-thiazole-5-carboxylate
CID 60596676
ethyl 4-methyl-2-(3-nitrophenyl)-1,3-thiazole-5-carboxylate
CID 47061933
CID 154709525
CID 154709525
diethyl 2-ethyl-4-methyl-6-phenylpyridine-3,5-dicarboxylate
CID 10521182
ethyl 2-(3-nitrophenyl)benzoate
CID 71742619
ethyl 2-amino-5-bromo-4-(3-nitrophenyl)thiophene-3-carboxylate
CID 11057744
ethyl 5-methyl-2-(4-nitrophenyl)-1,3-thiazole-4-carboxylate
CID 116526178
ethyl 4-methyl-2-(4-nitrophenyl)-1,3-thiazole-5-carboxylate
CID 3824379

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(dimethylamino)-6-(4-nitrophenyl)imino-4-phenyl-1,3-thiazine-5-carboxylate?
The IUPAC name of ethyl 2-(dimethylamino)-6-(4-nitrophenyl)imino-4-phenyl-1,3-thiazine-5-carboxylate (CID 135033891) is ethyl 2-(dimethylamino)-6-(4-nitrophenyl)imino-4-phenyl-1,3-thiazine-5-carboxylate.
What is the SMILES notation for ethyl 2-(dimethylamino)-6-(4-nitrophenyl)imino-4-phenyl-1,3-thiazine-5-carboxylate?
The canonical SMILES for ethyl 2-(dimethylamino)-6-(4-nitrophenyl)imino-4-phenyl-1,3-thiazine-5-carboxylate is CCOC(=O)c1c(-c2ccccc2)nc(N(C)C)s/c1=N\c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of ethyl 2-(dimethylamino)-6-(4-nitrophenyl)imino-4-phenyl-1,3-thiazine-5-carboxylate?
The InChIKey is LIVVKASPPYPALS-QOCHGBHMSA-N. The full InChI is InChI=1S/C21H20N4O4S/c1-4-29-20(26)17-18(14-8-6-5-7-9-14)23-21(24(2)3)30-19(17)22-15-10-12-16(13-11-15)25(27)28/h5-13H,4H2,1-3H3/b22-19-.
What are the key properties of ethyl 2-(dimethylamino)-6-(4-nitrophenyl)imino-4-phenyl-1,3-thiazine-5-carboxylate?
ethyl 2-(dimethylamino)-6-(4-nitrophenyl)imino-4-phenyl-1,3-thiazine-5-carboxylate has a molecular weight of 424.48 g/mol, XLogP of 4.19, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(dimethylamino)-6-(4-nitrophenyl)imino-4-phenyl-1,3-thiazine-5-carboxylate is sourced from PubChem (CID 135033891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).