N-(2-methyl-3-nitrophenyl)-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide

C16H13N3O6S — CID 2210518

IUPACN-(2-methyl-3-nitrophenyl)-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide
SMILESCc1c(NC(=O)CN2C(=O)c3ccccc3S2(=O)=O)cccc1[N+](=O)[O-]
InChIInChI=1S/C16H13N3O6S/c1-10-12(6-4-7-13(10)19(22)23)17-15(20)9-18-16(21)11-5-2-3-8-14(11)26(18,24)25/h2-8H,9H2,1H3,(H,17,20)
InChIKeyIZKMDTHOMXXZBD-UHFFFAOYSA-N
MW375.36 g/mol
LogP1.69
Rot. Bonds4

About N-(2-methyl-3-nitrophenyl)-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide

N-(2-methyl-3-nitrophenyl)-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide (PubChem CID 2210518) has the molecular formula C16H13N3O6S and a molecular weight of 375.36 g/mol. Its IUPAC name is N-(2-methyl-3-nitrophenyl)-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide.

Molecular Properties

Compound NameN-(2-methyl-3-nitrophenyl)-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide
PubChem CID2210518
Molecular FormulaC16H13N3O6S
Molecular Weight375.36 g/mol
Exact Mass375.05
IUPAC NameN-(2-methyl-3-nitrophenyl)-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide
SMILESCc1c(NC(=O)CN2C(=O)c3ccccc3S2(=O)=O)cccc1[N+](=O)[O-]
InChIInChI=1S/C16H13N3O6S/c1-10-12(6-4-7-13(10)19(22)23)17-15(20)9-18-16(21)11-5-2-3-8-14(11)26(18,24)25/h2-8H,9H2,1H3,(H,17,20)
InChIKeyIZKMDTHOMXXZBD-UHFFFAOYSA-N
XLogP1.69
TPSA126.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.36
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

N-(2,3-dimethylphenyl)-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide
CID 959550
N-(3-nitrophenyl)-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide
CID 4291348
2-[[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]benzenethiolate
CID 135787655
N-[4-[(3-chloro-2-methylphenyl)sulfamoyl]phenyl]-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide
CID 126189748
2-anilino-N-(2-methyl-3-nitrophenyl)acetamide
CID 60646897
(2-methyl-3-nitrophenyl)urea
CID 22416531
2-(3-bromo-2-methylindol-1-yl)-N-(2-methyl-3-nitrophenyl)acetamide
CID 60548874
2-[3-(2-ethoxyphenyl)-2,4,5-trioxoimidazolidin-1-yl]-N-(2-methyl-3-nitrophenyl)acetamide
CID 55510917
2-(3-ethyl-2,4-dioxoquinazolin-1-yl)-N-(2-methyl-3-nitrophenyl)acetamide
CID 26737786
N-(4-fluorophenyl)-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide
CID 847960
2-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-N-(2-methyl-3-nitrophenyl)acetamide
CID 9394683
N-(3-fluorophenyl)-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide
CID 892331

Frequently Asked Questions

What is the IUPAC name of N-(2-methyl-3-nitrophenyl)-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide?
The IUPAC name of N-(2-methyl-3-nitrophenyl)-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide (CID 2210518) is N-(2-methyl-3-nitrophenyl)-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide.
What is the SMILES notation for N-(2-methyl-3-nitrophenyl)-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide?
The canonical SMILES for N-(2-methyl-3-nitrophenyl)-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide is Cc1c(NC(=O)CN2C(=O)c3ccccc3S2(=O)=O)cccc1[N+](=O)[O-].
What is the InChIKey of N-(2-methyl-3-nitrophenyl)-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide?
The InChIKey is IZKMDTHOMXXZBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3O6S/c1-10-12(6-4-7-13(10)19(22)23)17-15(20)9-18-16(21)11-5-2-3-8-14(11)26(18,24)25/h2-8H,9H2,1H3,(H,17,20).
What are the key properties of N-(2-methyl-3-nitrophenyl)-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide?
N-(2-methyl-3-nitrophenyl)-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide has a molecular weight of 375.36 g/mol, XLogP of 1.69, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methyl-3-nitrophenyl)-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide is sourced from PubChem (CID 2210518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).