N-[2-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-4-nitrobenzamide

C23H18N4O4S2 — CID 2179436

IUPACN-[2-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-4-nitrobenzamide
SMILESCc1cccc(NC(=O)CSc2nc3ccc(NC(=O)c4ccc([N+](=O)[O-])cc4)cc3s2)c1
InChIInChI=1S/C23H18N4O4S2/c1-14-3-2-4-16(11-14)24-21(28)13-32-23-26-19-10-7-17(12-20(19)33-23)25-22(29)15-5-8-18(9-6-15)27(30)31/h2-12H,13H2,1H3,(H,24,28)(H,25,29)
InChIKeyRISJFPDKCKDFAK-UHFFFAOYSA-N
MW478.56 g/mol
LogP5.50
Rot. Bonds7

About N-[2-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-4-nitrobenzamide

N-[2-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-4-nitrobenzamide (PubChem CID 2179436) has the molecular formula C23H18N4O4S2 and a molecular weight of 478.56 g/mol. Its IUPAC name is N-[2-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-4-nitrobenzamide.

Molecular Properties

Compound NameN-[2-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-4-nitrobenzamide
PubChem CID2179436
Molecular FormulaC23H18N4O4S2
Molecular Weight478.56 g/mol
Exact Mass478.08
IUPAC NameN-[2-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-4-nitrobenzamide
SMILESCc1cccc(NC(=O)CSc2nc3ccc(NC(=O)c4ccc([N+](=O)[O-])cc4)cc3s2)c1
InChIInChI=1S/C23H18N4O4S2/c1-14-3-2-4-16(11-14)24-21(28)13-32-23-26-19-10-7-17(12-20(19)33-23)25-22(29)15-5-8-18(9-6-15)27(30)31/h2-12H,13H2,1H3,(H,24,28)(H,25,29)
InChIKeyRISJFPDKCKDFAK-UHFFFAOYSA-N
XLogP5.50
TPSA114.23 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.56
LogP ≤ 55.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

4-nitro-N-[2-[2-oxo-2-(4-phenylanilino)ethyl]sulfanyl-1,3-benzothiazol-6-yl]benzamide
CID 23942168
4-chloro-N-[2-[2-(3-nitroanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]benzamide
CID 4290573
4-nitro-N-[2-(2-oxopropylsulfanyl)-1,3-benzothiazol-6-yl]benzamide
CID 2294503
N-[2-[2-(2-ethoxyanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-4-nitrobenzamide
CID 23774982
4-methoxy-N-[2-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]benzamide
CID 46264159
2-[[6-[(4-ethylphenyl)carbamoylamino]-1,3-benzothiazol-2-yl]sulfanyl]-N-(3-methylphenyl)acetamide
CID 46269509
N-[2-[2-(2-nitroanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]benzamide
CID 23940903
N-(3-cyanophenyl)-2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]acetamide
CID 7854368
N-[2-[2-(2-methoxyanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]acetamide
CID 23819442
N-[3-[2-(3-methylanilino)-2-oxoethyl]sulfanylphenyl]-3-nitrobenzamide
CID 18905059
N-(4-acetylphenyl)-2-[(6-methyl-1,3-benzothiazol-2-yl)sulfanyl]acetamide
CID 5302036
N-(2-ethylsulfanyl-1,3-benzothiazol-6-yl)-4-methylbenzamide
CID 937848

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-4-nitrobenzamide?
The IUPAC name of N-[2-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-4-nitrobenzamide (CID 2179436) is N-[2-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-4-nitrobenzamide.
What is the SMILES notation for N-[2-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-4-nitrobenzamide?
The canonical SMILES for N-[2-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-4-nitrobenzamide is Cc1cccc(NC(=O)CSc2nc3ccc(NC(=O)c4ccc([N+](=O)[O-])cc4)cc3s2)c1.
What is the InChIKey of N-[2-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-4-nitrobenzamide?
The InChIKey is RISJFPDKCKDFAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N4O4S2/c1-14-3-2-4-16(11-14)24-21(28)13-32-23-26-19-10-7-17(12-20(19)33-23)25-22(29)15-5-8-18(9-6-15)27(30)31/h2-12H,13H2,1H3,(H,24,28)(H,25,29).
What are the key properties of N-[2-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-4-nitrobenzamide?
N-[2-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-4-nitrobenzamide has a molecular weight of 478.56 g/mol, XLogP of 5.50, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-4-nitrobenzamide is sourced from PubChem (CID 2179436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).