(2Z)-3-azido-2-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]hydrazinylidene]propanoic acid

C12H8Cl2N6O2S — CID 86689945

IUPAC(2Z)-3-azido-2-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]hydrazinylidene]propanoic acid
SMILES[N-]=[N+]=NC/C(=N/Nc1nc(-c2ccc(Cl)c(Cl)c2)cs1)C(=O)O
InChIInChI=1S/C12H8Cl2N6O2S/c13-7-2-1-6(3-8(7)14)10-5-23-12(17-10)19-18-9(11(21)22)4-16-20-15/h1-3,5H,4H2,(H,17,19)(H,21,22)/b18-9-
InChIKeyBOALEMNYKGMPAC-NVMNQCDNSA-N
MW371.21 g/mol
LogP4.28
Rot. Bonds6

About (2Z)-3-azido-2-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]hydrazinylidene]propanoic acid

(2Z)-3-azido-2-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]hydrazinylidene]propanoic acid (PubChem CID 86689945) has the molecular formula C12H8Cl2N6O2S and a molecular weight of 371.21 g/mol. Its IUPAC name is (2Z)-3-azido-2-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]hydrazinylidene]propanoic acid.

Molecular Properties

Compound Name(2Z)-3-azido-2-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]hydrazinylidene]propanoic acid
PubChem CID86689945
Molecular FormulaC12H8Cl2N6O2S
Molecular Weight371.21 g/mol
Exact Mass369.98
IUPAC Name(2Z)-3-azido-2-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]hydrazinylidene]propanoic acid
SMILES[N-]=[N+]=NC/C(=N/Nc1nc(-c2ccc(Cl)c(Cl)c2)cs1)C(=O)O
InChIInChI=1S/C12H8Cl2N6O2S/c13-7-2-1-6(3-8(7)14)10-5-23-12(17-10)19-18-9(11(21)22)4-16-20-15/h1-3,5H,4H2,(H,17,19)(H,21,22)/b18-9-
InChIKeyBOALEMNYKGMPAC-NVMNQCDNSA-N
XLogP4.28
TPSA123.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.21
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2E)-2-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]hydrazinylidene]-3-phenylpropanoic acid
CID 11668606
(2E)-3-(4-aminophenyl)-2-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]hydrazinylidene]propanoic acid
CID 118706349
(2Z)-3-(4-chlorophenyl)-2-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]hydrazinylidene]propanoic acid
CID 118706350
(2Z)-3-(4-bromo-2-nitrophenyl)-2-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]hydrazinylidene]propanoic acid
CID 118706434
2-bromo-N-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]acetamide
CID 63678715
2-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]hydrazinylidene]-2-(1H-indol-3-yl)acetic acid
CID 140611605
5-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-2H-triazole-4-carboxylic acid
CID 155250270
(2Z)-2-[[4-[4-(2-azidoethoxy)phenyl]-1,3-thiazol-2-yl]hydrazinylidene]-3-(2-nitrophenyl)propanoic acid
CID 140611607
N'-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]acetohydrazide
CID 4174177
4-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-4-oxobut-2-enoic acid
CID 844119
[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]hydrazine
CID 7174071
2-N,5-N-bis[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]thiophene-2,5-dicarboxamide
CID 5121730

Frequently Asked Questions

What is the IUPAC name of (2Z)-3-azido-2-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]hydrazinylidene]propanoic acid?
The IUPAC name of (2Z)-3-azido-2-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]hydrazinylidene]propanoic acid (CID 86689945) is (2Z)-3-azido-2-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]hydrazinylidene]propanoic acid.
What is the SMILES notation for (2Z)-3-azido-2-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]hydrazinylidene]propanoic acid?
The canonical SMILES for (2Z)-3-azido-2-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]hydrazinylidene]propanoic acid is [N-]=[N+]=NC/C(=N/Nc1nc(-c2ccc(Cl)c(Cl)c2)cs1)C(=O)O.
What is the InChIKey of (2Z)-3-azido-2-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]hydrazinylidene]propanoic acid?
The InChIKey is BOALEMNYKGMPAC-NVMNQCDNSA-N. The full InChI is InChI=1S/C12H8Cl2N6O2S/c13-7-2-1-6(3-8(7)14)10-5-23-12(17-10)19-18-9(11(21)22)4-16-20-15/h1-3,5H,4H2,(H,17,19)(H,21,22)/b18-9-.
What are the key properties of (2Z)-3-azido-2-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]hydrazinylidene]propanoic acid?
(2Z)-3-azido-2-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]hydrazinylidene]propanoic acid has a molecular weight of 371.21 g/mol, XLogP of 4.28, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-3-azido-2-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]hydrazinylidene]propanoic acid is sourced from PubChem (CID 86689945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).