ethyl 2-[4-methyl-2-(4-nitrophenyl)-1,5-benzothiazepin-3-ylidene]acetate

C20H18N2O4S — CID 141176196

IUPACethyl 2-[4-methyl-2-(4-nitrophenyl)-1,5-benzothiazepin-3-ylidene]acetate
SMILESCCOC(=O)C=C1C(C)=Nc2ccccc2SC1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C20H18N2O4S/c1-3-26-19(23)12-16-13(2)21-17-6-4-5-7-18(17)27-20(16)14-8-10-15(11-9-14)22(24)25/h4-12,20H,3H2,1-2H3
InChIKeyAHINXWYCLPOLBI-UHFFFAOYSA-N
MW382.44 g/mol
LogP5.02
Rot. Bonds4

About ethyl 2-[4-methyl-2-(4-nitrophenyl)-1,5-benzothiazepin-3-ylidene]acetate

ethyl 2-[4-methyl-2-(4-nitrophenyl)-1,5-benzothiazepin-3-ylidene]acetate (PubChem CID 141176196) has the molecular formula C20H18N2O4S and a molecular weight of 382.44 g/mol. Its IUPAC name is ethyl 2-[4-methyl-2-(4-nitrophenyl)-1,5-benzothiazepin-3-ylidene]acetate.

Molecular Properties

Compound Nameethyl 2-[4-methyl-2-(4-nitrophenyl)-1,5-benzothiazepin-3-ylidene]acetate
PubChem CID141176196
Molecular FormulaC20H18N2O4S
Molecular Weight382.44 g/mol
Exact Mass382.10
IUPAC Nameethyl 2-[4-methyl-2-(4-nitrophenyl)-1,5-benzothiazepin-3-ylidene]acetate
SMILESCCOC(=O)C=C1C(C)=Nc2ccccc2SC1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C20H18N2O4S/c1-3-26-19(23)12-16-13(2)21-17-6-4-5-7-18(17)27-20(16)14-8-10-15(11-9-14)22(24)25/h4-12,20H,3H2,1-2H3
InChIKeyAHINXWYCLPOLBI-UHFFFAOYSA-N
XLogP5.02
TPSA81.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.44
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_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-Methyl-4-(4-nitrophenyl)-2,3-dihydro-1,5-benzothiazepine
CID 367361
Ethyl 4-(4-fluorophenyl)-1,5-benzothiazepine-2-carboxylate
CID 141176197
4-hydroxy-6-methyl-3-[2-(4-nitrophenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-2H-pyran-2-one
CID 135406024
ethyl (2E,4E)-3-(4-nitrophenyl)sulfanyl-5-phenylpenta-2,4-dienoate
CID 122222027
2-(2-fluorophenyl)sulfanylethyl (E)-3-(4-nitrophenyl)prop-2-enoate
CID 7852723
2-(4-fluorophenyl)sulfanylethyl (E)-3-(4-nitrophenyl)prop-2-enoate
CID 7852724
Ethyl 2-anilino-5-(4-nitrobenzylidene)-4-oxo-4,5-dihydro-3-thiophenecarboxylate
CID 135411581
ethyl (5Z)-2-[(4-methylphenyl)amino]-5-(4-nitrobenzylidene)-4-oxo-4,5-dihydrothiophene-3-carboxylate
CID 135492264
1-[4-[2-(4-Nitrophenyl)ethenyl]phenyl]sulfanylethyl 2-methylprop-2-enoate
CID 57123263
4-Chloro-6-methyl-3-[2-(4-nitrophenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]pyran-2-one
CID 60111566
Ethyl 4-phenyl-1,5-benzothiazepine-2-carboxylate
CID 141176200
2-[2-[2-(4-Nitrophenyl)ethenyl]phenyl]sulfanylethyl 2-methylprop-2-enoate
CID 158648635

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-methyl-2-(4-nitrophenyl)-1,5-benzothiazepin-3-ylidene]acetate?
The IUPAC name of ethyl 2-[4-methyl-2-(4-nitrophenyl)-1,5-benzothiazepin-3-ylidene]acetate (CID 141176196) is ethyl 2-[4-methyl-2-(4-nitrophenyl)-1,5-benzothiazepin-3-ylidene]acetate.
What is the SMILES notation for ethyl 2-[4-methyl-2-(4-nitrophenyl)-1,5-benzothiazepin-3-ylidene]acetate?
The canonical SMILES for ethyl 2-[4-methyl-2-(4-nitrophenyl)-1,5-benzothiazepin-3-ylidene]acetate is CCOC(=O)C=C1C(C)=Nc2ccccc2SC1c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of ethyl 2-[4-methyl-2-(4-nitrophenyl)-1,5-benzothiazepin-3-ylidene]acetate?
The InChIKey is AHINXWYCLPOLBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O4S/c1-3-26-19(23)12-16-13(2)21-17-6-4-5-7-18(17)27-20(16)14-8-10-15(11-9-14)22(24)25/h4-12,20H,3H2,1-2H3.
What are the key properties of ethyl 2-[4-methyl-2-(4-nitrophenyl)-1,5-benzothiazepin-3-ylidene]acetate?
ethyl 2-[4-methyl-2-(4-nitrophenyl)-1,5-benzothiazepin-3-ylidene]acetate has a molecular weight of 382.44 g/mol, XLogP of 5.02, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-methyl-2-(4-nitrophenyl)-1,5-benzothiazepin-3-ylidene]acetate is sourced from PubChem (CID 141176196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).