N-[[2-(furan-2-yl)-1,3-thiazol-4-yl]methyl]-4-methyl-2-nitroaniline

C15H13N3O3S — CID 133389995

IUPACN-[[2-(furan-2-yl)-1,3-thiazol-4-yl]methyl]-4-methyl-2-nitroaniline
SMILESCc1ccc(NCc2csc(-c3ccco3)n2)c([N+](=O)[O-])c1
InChIInChI=1S/C15H13N3O3S/c1-10-4-5-12(13(7-10)18(19)20)16-8-11-9-22-15(17-11)14-3-2-6-21-14/h2-7,9,16H,8H2,1H3
InChIKeyPRBAKWWNCYLEOE-UHFFFAOYSA-N
MW315.35 g/mol
LogP4.23
Rot. Bonds5

About N-[[2-(furan-2-yl)-1,3-thiazol-4-yl]methyl]-4-methyl-2-nitroaniline

N-[[2-(furan-2-yl)-1,3-thiazol-4-yl]methyl]-4-methyl-2-nitroaniline (PubChem CID 133389995) has the molecular formula C15H13N3O3S and a molecular weight of 315.35 g/mol. Its IUPAC name is N-[[2-(furan-2-yl)-1,3-thiazol-4-yl]methyl]-4-methyl-2-nitroaniline.

Molecular Properties

Compound NameN-[[2-(furan-2-yl)-1,3-thiazol-4-yl]methyl]-4-methyl-2-nitroaniline
PubChem CID133389995
Molecular FormulaC15H13N3O3S
Molecular Weight315.35 g/mol
Exact Mass315.07
IUPAC NameN-[[2-(furan-2-yl)-1,3-thiazol-4-yl]methyl]-4-methyl-2-nitroaniline
SMILESCc1ccc(NCc2csc(-c3ccco3)n2)c([N+](=O)[O-])c1
InChIInChI=1S/C15H13N3O3S/c1-10-4-5-12(13(7-10)18(19)20)16-8-11-9-22-15(17-11)14-3-2-6-21-14/h2-7,9,16H,8H2,1H3
InChIKeyPRBAKWWNCYLEOE-UHFFFAOYSA-N
XLogP4.23
TPSA81.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.35
LogP ≤ 54.23
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-methyl-1,3-thiazol-4-yl)methyl]-2,4-dinitroaniline
CID 47230333
4-methyl-N-[(5-methylpyrazin-2-yl)methyl]-2-nitroaniline
CID 62845590
2-(furan-2-yl)-4-[(4-methylphenyl)sulfonylmethyl]-1,3-thiazole
CID 86921500
2-[4-[(4-methyl-2-nitroanilino)methyl]triazol-1-yl]ethanol
CID 66270561
5-[(4-methyl-2-nitroanilino)methyl]thiophene-3-carbonitrile
CID 79613505
4-methyl-2-nitro-N-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]aniline
CID 133341024
N-[[2-(furan-2-yl)-1,3-thiazol-4-yl]methyl]-3-(2-methylpropyl)-1,2,4-thiadiazol-5-amine
CID 133492755
4-fluoro-N-(furan-2-ylmethyl)-2-nitroaniline
CID 43218082
1-cyclopropyl-N-[[2-(furan-2-yl)-1,3-thiazol-4-yl]methyl]methanamine
CID 115593190
4-methyl-N-[(3-methylimidazol-4-yl)methyl]-2-nitroaniline
CID 66118933
N-[(3-methoxyphenyl)methyl]-4-methyl-2-nitroaniline
CID 43718638
N-[[2-(furan-2-yl)-1,3-thiazol-4-yl]methyl]-2-(4-methylpyrazol-1-yl)ethanamine
CID 56780984

Frequently Asked Questions

What is the IUPAC name of N-[[2-(furan-2-yl)-1,3-thiazol-4-yl]methyl]-4-methyl-2-nitroaniline?
The IUPAC name of N-[[2-(furan-2-yl)-1,3-thiazol-4-yl]methyl]-4-methyl-2-nitroaniline (CID 133389995) is N-[[2-(furan-2-yl)-1,3-thiazol-4-yl]methyl]-4-methyl-2-nitroaniline.
What is the SMILES notation for N-[[2-(furan-2-yl)-1,3-thiazol-4-yl]methyl]-4-methyl-2-nitroaniline?
The canonical SMILES for N-[[2-(furan-2-yl)-1,3-thiazol-4-yl]methyl]-4-methyl-2-nitroaniline is Cc1ccc(NCc2csc(-c3ccco3)n2)c([N+](=O)[O-])c1.
What is the InChIKey of N-[[2-(furan-2-yl)-1,3-thiazol-4-yl]methyl]-4-methyl-2-nitroaniline?
The InChIKey is PRBAKWWNCYLEOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3O3S/c1-10-4-5-12(13(7-10)18(19)20)16-8-11-9-22-15(17-11)14-3-2-6-21-14/h2-7,9,16H,8H2,1H3.
What are the key properties of N-[[2-(furan-2-yl)-1,3-thiazol-4-yl]methyl]-4-methyl-2-nitroaniline?
N-[[2-(furan-2-yl)-1,3-thiazol-4-yl]methyl]-4-methyl-2-nitroaniline has a molecular weight of 315.35 g/mol, XLogP of 4.23, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(furan-2-yl)-1,3-thiazol-4-yl]methyl]-4-methyl-2-nitroaniline is sourced from PubChem (CID 133389995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).