2-[[4-(4-methoxyphenyl)-5-propyl-1,3-thiazol-2-yl]diazenyl]-3-(2-nitrophenyl)propanoic acid

C22H22N4O5S — CID 123471526

IUPAC2-[[4-(4-methoxyphenyl)-5-propyl-1,3-thiazol-2-yl]diazenyl]-3-(2-nitrophenyl)propanoic acid
SMILESCCCc1sc(/N=N/C(Cc2ccccc2[N+](=O)[O-])C(=O)O)nc1-c1ccc(OC)cc1
InChIInChI=1S/C22H22N4O5S/c1-3-6-19-20(14-9-11-16(31-2)12-10-14)23-22(32-19)25-24-17(21(27)28)13-15-7-4-5-8-18(15)26(29)30/h4-5,7-12,17H,3,6,13H2,1-2H3,(H,27,28)/b25-24+
InChIKeyYLOWOWOIOCMXFO-OCOZRVBESA-N
MW454.51 g/mol
LogP5.46
Rot. Bonds10

About 2-[[4-(4-methoxyphenyl)-5-propyl-1,3-thiazol-2-yl]diazenyl]-3-(2-nitrophenyl)propanoic acid

2-[[4-(4-methoxyphenyl)-5-propyl-1,3-thiazol-2-yl]diazenyl]-3-(2-nitrophenyl)propanoic acid (PubChem CID 123471526) has the molecular formula C22H22N4O5S and a molecular weight of 454.51 g/mol. Its IUPAC name is 2-[[4-(4-methoxyphenyl)-5-propyl-1,3-thiazol-2-yl]diazenyl]-3-(2-nitrophenyl)propanoic acid.

Molecular Properties

Compound Name2-[[4-(4-methoxyphenyl)-5-propyl-1,3-thiazol-2-yl]diazenyl]-3-(2-nitrophenyl)propanoic acid
PubChem CID123471526
Molecular FormulaC22H22N4O5S
Molecular Weight454.51 g/mol
Exact Mass454.13
IUPAC Name2-[[4-(4-methoxyphenyl)-5-propyl-1,3-thiazol-2-yl]diazenyl]-3-(2-nitrophenyl)propanoic acid
SMILESCCCc1sc(/N=N/C(Cc2ccccc2[N+](=O)[O-])C(=O)O)nc1-c1ccc(OC)cc1
InChIInChI=1S/C22H22N4O5S/c1-3-6-19-20(14-9-11-16(31-2)12-10-14)23-22(32-19)25-24-17(21(27)28)13-15-7-4-5-8-18(15)26(29)30/h4-5,7-12,17H,3,6,13H2,1-2H3,(H,27,28)/b25-24+
InChIKeyYLOWOWOIOCMXFO-OCOZRVBESA-N
XLogP5.46
TPSA127.28 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.51
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[(5-chloro-1,3-benzothiazol-2-yl)diazenyl]-3-(2-nitrophenyl)propanoic acid
CID 123914904
2-[[4-[4-(4-azidobutoxy)phenyl]-1,3-thiazol-2-yl]diazenyl]-3-(2-nitrophenyl)propanoic acid
CID 123542526
2-nitro-N-[4-(4-phenylphenyl)-5-propyl-1,3-thiazol-2-yl]benzamide
CID 4285896
4-(2-nitrophenyl)-2-nitrosobutanoic acid
CID 57027071
4-ethyl-N-methyl-N-[(2-nitrophenyl)methyl]-5-propylthiophene-2-carboxamide
CID 112819464
N-[4-(4-methoxyphenyl)-5-propyl-1,3-thiazol-2-yl]benzenesulfonamide
CID 163248367
N-[1-(4-methoxyphenyl)propyl]-2-(2-nitrophenyl)acetamide
CID 51187449
1-[(4-methoxyphenyl)methyl]-4-[(2-nitrophenyl)methyl]piperazine
CID 9130212
N-[(4-methoxyphenyl)methyl]-2-(2-nitrophenyl)acetamide
CID 743835
2-(dinitroamino)-3-(2-nitrophenyl)propanoic acid
CID 87131182
1-(2,2-dimethoxyethyl)-2-nitrobenzene
CID 10330783
N-[5-[2-(4-methoxyphenyl)ethyl]-1,3,4-thiadiazol-2-yl]-2-(2-nitrophenyl)acetamide
CID 17320302

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-methoxyphenyl)-5-propyl-1,3-thiazol-2-yl]diazenyl]-3-(2-nitrophenyl)propanoic acid?
The IUPAC name of 2-[[4-(4-methoxyphenyl)-5-propyl-1,3-thiazol-2-yl]diazenyl]-3-(2-nitrophenyl)propanoic acid (CID 123471526) is 2-[[4-(4-methoxyphenyl)-5-propyl-1,3-thiazol-2-yl]diazenyl]-3-(2-nitrophenyl)propanoic acid.
What is the SMILES notation for 2-[[4-(4-methoxyphenyl)-5-propyl-1,3-thiazol-2-yl]diazenyl]-3-(2-nitrophenyl)propanoic acid?
The canonical SMILES for 2-[[4-(4-methoxyphenyl)-5-propyl-1,3-thiazol-2-yl]diazenyl]-3-(2-nitrophenyl)propanoic acid is CCCc1sc(/N=N/C(Cc2ccccc2[N+](=O)[O-])C(=O)O)nc1-c1ccc(OC)cc1.
What is the InChIKey of 2-[[4-(4-methoxyphenyl)-5-propyl-1,3-thiazol-2-yl]diazenyl]-3-(2-nitrophenyl)propanoic acid?
The InChIKey is YLOWOWOIOCMXFO-OCOZRVBESA-N. The full InChI is InChI=1S/C22H22N4O5S/c1-3-6-19-20(14-9-11-16(31-2)12-10-14)23-22(32-19)25-24-17(21(27)28)13-15-7-4-5-8-18(15)26(29)30/h4-5,7-12,17H,3,6,13H2,1-2H3,(H,27,28)/b25-24+.
What are the key properties of 2-[[4-(4-methoxyphenyl)-5-propyl-1,3-thiazol-2-yl]diazenyl]-3-(2-nitrophenyl)propanoic acid?
2-[[4-(4-methoxyphenyl)-5-propyl-1,3-thiazol-2-yl]diazenyl]-3-(2-nitrophenyl)propanoic acid has a molecular weight of 454.51 g/mol, XLogP of 5.46, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4-methoxyphenyl)-5-propyl-1,3-thiazol-2-yl]diazenyl]-3-(2-nitrophenyl)propanoic acid is sourced from PubChem (CID 123471526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).