N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzamide

C20H16N4O5S2 — CID 46628608

IUPACN-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzamide
SMILESCc1csc(Sc2ccc(C(=O)Nc3ccc4c(c3)NC(=O)C(C)O4)cc2[N+](=O)[O-])n1
InChIInChI=1S/C20H16N4O5S2/c1-10-9-30-20(21-10)31-17-6-3-12(7-15(17)24(27)28)19(26)22-13-4-5-16-14(8-13)23-18(25)11(2)29-16/h3-9,11H,1-2H3,(H,22,26)(H,23,25)
InChIKeyWUANKPYWRMSRRK-UHFFFAOYSA-N
MW456.51 g/mol
LogP4.48
Rot. Bonds5

About N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzamide

N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzamide (PubChem CID 46628608) has the molecular formula C20H16N4O5S2 and a molecular weight of 456.51 g/mol. Its IUPAC name is N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzamide.

Molecular Properties

Compound NameN-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzamide
PubChem CID46628608
Molecular FormulaC20H16N4O5S2
Molecular Weight456.51 g/mol
Exact Mass456.06
IUPAC NameN-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzamide
SMILESCc1csc(Sc2ccc(C(=O)Nc3ccc4c(c3)NC(=O)C(C)O4)cc2[N+](=O)[O-])n1
InChIInChI=1S/C20H16N4O5S2/c1-10-9-30-20(21-10)31-17-6-3-12(7-15(17)24(27)28)19(26)22-13-4-5-16-14(8-13)23-18(25)11(2)29-16/h3-9,11H,1-2H3,(H,22,26)(H,23,25)
InChIKeyWUANKPYWRMSRRK-UHFFFAOYSA-N
XLogP4.48
TPSA123.46 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.51
LogP ≤ 54.48
H-Bond Donors ≤ 52
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

4-bromo-N-[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-3-nitrobenzamide
CID 9145707
N-[4-(2-amino-2-oxoethyl)phenyl]-4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzamide
CID 55614464
N-(5-methyl-1H-pyrazol-3-yl)-4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzamide
CID 55866904
N-(2-methylpropyl)-4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzamide
CID 27538967
N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]naphthalene-2-carboxamide
CID 9145051
N-[3-[[[4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzoyl]amino]methyl]phenyl]furan-2-carboxamide
CID 55613804
4-chloro-N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-2-nitrobenzamide
CID 9145041
N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-1,3-benzothiazole-6-carboxamide
CID 41176931
N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-4-phenylbenzamide
CID 9145109
N-(2-amino-2-methylpropyl)-4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzamide
CID 119627793
N-(2-methylbutan-2-yl)-4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzamide
CID 112791136
N-(4-acetamidophenyl)-2-methyl-3-oxo-4H-1,4-benzoxazine-6-carboxamide
CID 110683124

Frequently Asked Questions

What is the IUPAC name of N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzamide?
The IUPAC name of N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzamide (CID 46628608) is N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzamide.
What is the SMILES notation for N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzamide?
The canonical SMILES for N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzamide is Cc1csc(Sc2ccc(C(=O)Nc3ccc4c(c3)NC(=O)C(C)O4)cc2[N+](=O)[O-])n1.
What is the InChIKey of N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzamide?
The InChIKey is WUANKPYWRMSRRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N4O5S2/c1-10-9-30-20(21-10)31-17-6-3-12(7-15(17)24(27)28)19(26)22-13-4-5-16-14(8-13)23-18(25)11(2)29-16/h3-9,11H,1-2H3,(H,22,26)(H,23,25).
What are the key properties of N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzamide?
N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzamide has a molecular weight of 456.51 g/mol, XLogP of 4.48, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzamide is sourced from PubChem (CID 46628608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).