dimethyl 5-[(2-amino-4-methyl-1,3-thiazol-5-yl)diazenyl]benzene-1,3-dicarboxylate

C14H14N4O4S — CID 4208717

IUPACdimethyl 5-[(2-amino-4-methyl-1,3-thiazol-5-yl)diazenyl]benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(/N=N/c2sc(N)nc2C)cc(C(=O)OC)c1
InChIInChI=1S/C14H14N4O4S/c1-7-11(23-14(15)16-7)18-17-10-5-8(12(19)21-2)4-9(6-10)13(20)22-3/h4-6H,1-3H3,(H2,15,16)/b18-17+
InChIKeyCXJZFJNVSZSPIZ-ISLYRVAYSA-N
MW334.36 g/mol
LogP3.02
Rot. Bonds4

About dimethyl 5-[(2-amino-4-methyl-1,3-thiazol-5-yl)diazenyl]benzene-1,3-dicarboxylate

dimethyl 5-[(2-amino-4-methyl-1,3-thiazol-5-yl)diazenyl]benzene-1,3-dicarboxylate (PubChem CID 4208717) has the molecular formula C14H14N4O4S and a molecular weight of 334.36 g/mol. Its IUPAC name is dimethyl 5-[(2-amino-4-methyl-1,3-thiazol-5-yl)diazenyl]benzene-1,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5-[(2-amino-4-methyl-1,3-thiazol-5-yl)diazenyl]benzene-1,3-dicarboxylate
PubChem CID4208717
Molecular FormulaC14H14N4O4S
Molecular Weight334.36 g/mol
Exact Mass334.07
IUPAC Namedimethyl 5-[(2-amino-4-methyl-1,3-thiazol-5-yl)diazenyl]benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(/N=N/c2sc(N)nc2C)cc(C(=O)OC)c1
InChIInChI=1S/C14H14N4O4S/c1-7-11(23-14(15)16-7)18-17-10-5-8(12(19)21-2)4-9(6-10)13(20)22-3/h4-6H,1-3H3,(H2,15,16)/b18-17+
InChIKeyCXJZFJNVSZSPIZ-ISLYRVAYSA-N
XLogP3.02
TPSA116.23 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.36
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dimethyl 5-[(2-amino-4-methyl-1,3-thiazol-5-yl)diazenyl]benzene-1,3-dicarboxylate?
The IUPAC name of dimethyl 5-[(2-amino-4-methyl-1,3-thiazol-5-yl)diazenyl]benzene-1,3-dicarboxylate (CID 4208717) is dimethyl 5-[(2-amino-4-methyl-1,3-thiazol-5-yl)diazenyl]benzene-1,3-dicarboxylate.
What is the SMILES notation for dimethyl 5-[(2-amino-4-methyl-1,3-thiazol-5-yl)diazenyl]benzene-1,3-dicarboxylate?
The canonical SMILES for dimethyl 5-[(2-amino-4-methyl-1,3-thiazol-5-yl)diazenyl]benzene-1,3-dicarboxylate is COC(=O)c1cc(/N=N/c2sc(N)nc2C)cc(C(=O)OC)c1.
What is the InChIKey of dimethyl 5-[(2-amino-4-methyl-1,3-thiazol-5-yl)diazenyl]benzene-1,3-dicarboxylate?
The InChIKey is CXJZFJNVSZSPIZ-ISLYRVAYSA-N. The full InChI is InChI=1S/C14H14N4O4S/c1-7-11(23-14(15)16-7)18-17-10-5-8(12(19)21-2)4-9(6-10)13(20)22-3/h4-6H,1-3H3,(H2,15,16)/b18-17+.
What are the key properties of dimethyl 5-[(2-amino-4-methyl-1,3-thiazol-5-yl)diazenyl]benzene-1,3-dicarboxylate?
dimethyl 5-[(2-amino-4-methyl-1,3-thiazol-5-yl)diazenyl]benzene-1,3-dicarboxylate has a molecular weight of 334.36 g/mol, XLogP of 3.02, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5-[(2-amino-4-methyl-1,3-thiazol-5-yl)diazenyl]benzene-1,3-dicarboxylate is sourced from PubChem (CID 4208717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).