[4-[[2-acetamido-4-[(Z)-2-(4-nitrophenyl)ethenyl]-1,3-thiazol-5-yl]methyl]phenyl]methanesulfinic acid

C21H19N3O5S2 — CID 175246160

IUPAC[4-[[2-acetamido-4-[(Z)-2-(4-nitrophenyl)ethenyl]-1,3-thiazol-5-yl]methyl]phenyl]methanesulfinic acid
SMILESCC(=O)Nc1nc(/C=C\c2ccc([N+](=O)[O-])cc2)c(Cc2ccc(CS(=O)O)cc2)s1
InChIInChI=1S/C21H19N3O5S2/c1-14(25)22-21-23-19(11-8-15-6-9-18(10-7-15)24(26)27)20(30-21)12-16-2-4-17(5-3-16)13-31(28)29/h2-11H,12-13H2,1H3,(H,28,29)(H,22,23,25)/b11-8-
InChIKeyFASCOPGGEYSRNH-FLIBITNWSA-N
MW457.53 g/mol
LogP4.49
Rot. Bonds8

About [4-[[2-acetamido-4-[(Z)-2-(4-nitrophenyl)ethenyl]-1,3-thiazol-5-yl]methyl]phenyl]methanesulfinic acid

[4-[[2-acetamido-4-[(Z)-2-(4-nitrophenyl)ethenyl]-1,3-thiazol-5-yl]methyl]phenyl]methanesulfinic acid (PubChem CID 175246160) has the molecular formula C21H19N3O5S2 and a molecular weight of 457.53 g/mol. Its IUPAC name is [4-[[2-acetamido-4-[(Z)-2-(4-nitrophenyl)ethenyl]-1,3-thiazol-5-yl]methyl]phenyl]methanesulfinic acid.

Molecular Properties

Compound Name[4-[[2-acetamido-4-[(Z)-2-(4-nitrophenyl)ethenyl]-1,3-thiazol-5-yl]methyl]phenyl]methanesulfinic acid
PubChem CID175246160
Molecular FormulaC21H19N3O5S2
Molecular Weight457.53 g/mol
Exact Mass457.08
IUPAC Name[4-[[2-acetamido-4-[(Z)-2-(4-nitrophenyl)ethenyl]-1,3-thiazol-5-yl]methyl]phenyl]methanesulfinic acid
SMILESCC(=O)Nc1nc(/C=C\c2ccc([N+](=O)[O-])cc2)c(Cc2ccc(CS(=O)O)cc2)s1
InChIInChI=1S/C21H19N3O5S2/c1-14(25)22-21-23-19(11-8-15-6-9-18(10-7-15)24(26)27)20(30-21)12-16-2-4-17(5-3-16)13-31(28)29/h2-11H,12-13H2,1H3,(H,28,29)(H,22,23,25)/b11-8-
InChIKeyFASCOPGGEYSRNH-FLIBITNWSA-N
XLogP4.49
TPSA122.43 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.53
LogP ≤ 54.49
H-Bond Donors ≤ 52
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'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Related Compounds

N-[5-(morpholin-4-ylmethyl)-4-[2-(4-nitrophenyl)ethenyl]-1,3-thiazol-2-yl]acetamide
CID 91007536
N-[4-[2-(4-nitrophenyl)ethenyl]-5-[(3-oxopiperazin-1-yl)methyl]-1,3-thiazol-2-yl]acetamide
CID 91227231
methyl (3S)-1-[[2-acetamido-4-[2-(4-nitrophenyl)ethenyl]-1,3-thiazol-5-yl]methyl]pyrrolidine-3-carboxylate
CID 91610545
N-[5-[(Z)-2-(4-nitrophenyl)ethenyl]-1,3-thiazol-2-yl]acetamide
CID 86595596
N-[4-methyl-5-[2-[(4-nitrophenyl)methyl]-1,3-thiazol-4-yl]-1,3-thiazol-2-yl]acetamide
CID 159448235
2-bromo-N-[4-methyl-5-[(4-nitrophenyl)methyl]-1,3-thiazol-2-yl]benzamide
CID 43836480
N-[4-[2-(4-nitrophenyl)ethenyl]-2-pyridinyl]acetamide
CID 139794873
3-(5-methylfuran-2-yl)-N-[4-methyl-5-[(4-nitrophenyl)methyl]-1,3-thiazol-2-yl]propanamide
CID 43837043
N-[4-methyl-5-[(4-nitrophenyl)methyl]-1,3-thiazol-2-yl]-4,5-dihydro-1H-imidazole-2-carboxamide
CID 43836606
2-[[5-[(4-nitrophenyl)methyl]-4-propyl-1,3-thiazol-2-yl]amino]acetate
CID 19775567
N-(6-acetamido-1,3-benzothiazol-2-yl)-3-(4-nitrophenyl)prop-2-enamide
CID 4048163
(E)-1-[4-methyl-2-[4-methyl-5-[(E)-3-(4-nitrophenyl)prop-2-enoyl]-1,3-thiazol-2-yl]-1,3-thiazol-5-yl]-3-(4-nitrophenyl)prop-2-en-1-one
CID 5466743

Frequently Asked Questions

What is the IUPAC name of [4-[[2-acetamido-4-[(Z)-2-(4-nitrophenyl)ethenyl]-1,3-thiazol-5-yl]methyl]phenyl]methanesulfinic acid?
The IUPAC name of [4-[[2-acetamido-4-[(Z)-2-(4-nitrophenyl)ethenyl]-1,3-thiazol-5-yl]methyl]phenyl]methanesulfinic acid (CID 175246160) is [4-[[2-acetamido-4-[(Z)-2-(4-nitrophenyl)ethenyl]-1,3-thiazol-5-yl]methyl]phenyl]methanesulfinic acid.
What is the SMILES notation for [4-[[2-acetamido-4-[(Z)-2-(4-nitrophenyl)ethenyl]-1,3-thiazol-5-yl]methyl]phenyl]methanesulfinic acid?
The canonical SMILES for [4-[[2-acetamido-4-[(Z)-2-(4-nitrophenyl)ethenyl]-1,3-thiazol-5-yl]methyl]phenyl]methanesulfinic acid is CC(=O)Nc1nc(/C=C\c2ccc([N+](=O)[O-])cc2)c(Cc2ccc(CS(=O)O)cc2)s1.
What is the InChIKey of [4-[[2-acetamido-4-[(Z)-2-(4-nitrophenyl)ethenyl]-1,3-thiazol-5-yl]methyl]phenyl]methanesulfinic acid?
The InChIKey is FASCOPGGEYSRNH-FLIBITNWSA-N. The full InChI is InChI=1S/C21H19N3O5S2/c1-14(25)22-21-23-19(11-8-15-6-9-18(10-7-15)24(26)27)20(30-21)12-16-2-4-17(5-3-16)13-31(28)29/h2-11H,12-13H2,1H3,(H,28,29)(H,22,23,25)/b11-8-.
What are the key properties of [4-[[2-acetamido-4-[(Z)-2-(4-nitrophenyl)ethenyl]-1,3-thiazol-5-yl]methyl]phenyl]methanesulfinic acid?
[4-[[2-acetamido-4-[(Z)-2-(4-nitrophenyl)ethenyl]-1,3-thiazol-5-yl]methyl]phenyl]methanesulfinic acid has a molecular weight of 457.53 g/mol, XLogP of 4.49, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[2-acetamido-4-[(Z)-2-(4-nitrophenyl)ethenyl]-1,3-thiazol-5-yl]methyl]phenyl]methanesulfinic acid is sourced from PubChem (CID 175246160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).