2-(3,4-dimethyl-5,5-dioxopyrazolo[4,3-c][1,2]benzothiazin-2-yl)-N-[(E)-(4-nitrophenyl)methylideneamino]acetamide

C20H18N6O5S — CID 45112680

IUPAC2-(3,4-dimethyl-5,5-dioxopyrazolo[4,3-c][1,2]benzothiazin-2-yl)-N-[(E)-(4-nitrophenyl)methylideneamino]acetamide
SMILESCc1c2c(nn1CC(=O)N/N=C/c1ccc([N+](=O)[O-])cc1)-c1ccccc1S(=O)(=O)N2C
InChIInChI=1S/C20H18N6O5S/c1-13-20-19(16-5-3-4-6-17(16)32(30,31)24(20)2)23-25(13)12-18(27)22-21-11-14-7-9-15(10-8-14)26(28)29/h3-11H,12H2,1-2H3,(H,22,27)/b21-11+
InChIKeyVZYASEXUSNDZBG-SRZZPIQSSA-N
MW454.47 g/mol
LogP2.06
Rot. Bonds5

About 2-(3,4-dimethyl-5,5-dioxopyrazolo[4,3-c][1,2]benzothiazin-2-yl)-N-[(E)-(4-nitrophenyl)methylideneamino]acetamide

2-(3,4-dimethyl-5,5-dioxopyrazolo[4,3-c][1,2]benzothiazin-2-yl)-N-[(E)-(4-nitrophenyl)methylideneamino]acetamide (PubChem CID 45112680) has the molecular formula C20H18N6O5S and a molecular weight of 454.47 g/mol. Its IUPAC name is 2-(3,4-dimethyl-5,5-dioxopyrazolo[4,3-c][1,2]benzothiazin-2-yl)-N-[(E)-(4-nitrophenyl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-(3,4-dimethyl-5,5-dioxopyrazolo[4,3-c][1,2]benzothiazin-2-yl)-N-[(E)-(4-nitrophenyl)methylideneamino]acetamide
PubChem CID45112680
Molecular FormulaC20H18N6O5S
Molecular Weight454.47 g/mol
Exact Mass454.11
IUPAC Name2-(3,4-dimethyl-5,5-dioxopyrazolo[4,3-c][1,2]benzothiazin-2-yl)-N-[(E)-(4-nitrophenyl)methylideneamino]acetamide
SMILESCc1c2c(nn1CC(=O)N/N=C/c1ccc([N+](=O)[O-])cc1)-c1ccccc1S(=O)(=O)N2C
InChIInChI=1S/C20H18N6O5S/c1-13-20-19(16-5-3-4-6-17(16)32(30,31)24(20)2)23-25(13)12-18(27)22-21-11-14-7-9-15(10-8-14)26(28)29/h3-11H,12H2,1-2H3,(H,22,27)/b21-11+
InChIKeyVZYASEXUSNDZBG-SRZZPIQSSA-N
XLogP2.06
TPSA139.80 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.47
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

N-[(E)-(2,4-dichlorophenyl)methylideneamino]-2-(3,4-dimethyl-5,5-dioxopyrazolo[4,3-c][1,2]benzothiazin-2-yl)acetamide
CID 45112802
N-[(E)-(4-chlorophenyl)methylideneamino]-2-(4-methyl-5,5-dioxo-3-phenylpyrazolo[4,3-c][1,2]benzothiazin-1-yl)acetamide
CID 86580095
2-(4-methyl-5,5-dioxo-3-phenylpyrazolo[4,3-c][1,2]benzothiazin-1-yl)-N-[(E)-(2-nitrophenyl)methylideneamino]acetamide
CID 86580117
2-(2-methyl-5-nitroimidazol-1-yl)-N-[(E)-(4-nitrophenyl)methylideneamino]acetamide
CID 73348885
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[(Z)-(4-methoxyphenyl)methylideneamino]acetamide
CID 5423521
N-[(E)-(4-nitrophenyl)methylideneamino]-2-(2-oxobenzo[cd]indol-1-yl)acetamide
CID 6906307
2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(4-nitrophenyl)methylideneamino]acetamide
CID 1424795
2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-[(E)-(4-nitrophenyl)methylideneamino]acetamide
CID 6864128
1,3-dimethyl-4-nitro-N-[(E)-(4-nitrophenyl)methylideneamino]pyrazole-5-carboxamide
CID 6873486
2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(Z)-(4-nitrophenyl)methylideneamino]acetamide
CID 5422706
2-(4-nitrophenoxy)-N-[[4-[[[2-(4-nitrophenoxy)acetyl]hydrazinylidene]methyl]phenyl]methylideneamino]acetamide
CID 3514578
N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-2-(5-nitroindazol-1-yl)acetamide
CID 46935059

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethyl-5,5-dioxopyrazolo[4,3-c][1,2]benzothiazin-2-yl)-N-[(E)-(4-nitrophenyl)methylideneamino]acetamide?
The IUPAC name of 2-(3,4-dimethyl-5,5-dioxopyrazolo[4,3-c][1,2]benzothiazin-2-yl)-N-[(E)-(4-nitrophenyl)methylideneamino]acetamide (CID 45112680) is 2-(3,4-dimethyl-5,5-dioxopyrazolo[4,3-c][1,2]benzothiazin-2-yl)-N-[(E)-(4-nitrophenyl)methylideneamino]acetamide.
What is the SMILES notation for 2-(3,4-dimethyl-5,5-dioxopyrazolo[4,3-c][1,2]benzothiazin-2-yl)-N-[(E)-(4-nitrophenyl)methylideneamino]acetamide?
The canonical SMILES for 2-(3,4-dimethyl-5,5-dioxopyrazolo[4,3-c][1,2]benzothiazin-2-yl)-N-[(E)-(4-nitrophenyl)methylideneamino]acetamide is Cc1c2c(nn1CC(=O)N/N=C/c1ccc([N+](=O)[O-])cc1)-c1ccccc1S(=O)(=O)N2C.
What is the InChIKey of 2-(3,4-dimethyl-5,5-dioxopyrazolo[4,3-c][1,2]benzothiazin-2-yl)-N-[(E)-(4-nitrophenyl)methylideneamino]acetamide?
The InChIKey is VZYASEXUSNDZBG-SRZZPIQSSA-N. The full InChI is InChI=1S/C20H18N6O5S/c1-13-20-19(16-5-3-4-6-17(16)32(30,31)24(20)2)23-25(13)12-18(27)22-21-11-14-7-9-15(10-8-14)26(28)29/h3-11H,12H2,1-2H3,(H,22,27)/b21-11+.
What are the key properties of 2-(3,4-dimethyl-5,5-dioxopyrazolo[4,3-c][1,2]benzothiazin-2-yl)-N-[(E)-(4-nitrophenyl)methylideneamino]acetamide?
2-(3,4-dimethyl-5,5-dioxopyrazolo[4,3-c][1,2]benzothiazin-2-yl)-N-[(E)-(4-nitrophenyl)methylideneamino]acetamide has a molecular weight of 454.47 g/mol, XLogP of 2.06, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethyl-5,5-dioxopyrazolo[4,3-c][1,2]benzothiazin-2-yl)-N-[(E)-(4-nitrophenyl)methylideneamino]acetamide is sourced from PubChem (CID 45112680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).