5-[di(propan-2-yl)amino]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)diazenyl]benzoic acid

C16H21N5O2S — CID 20654690

IUPAC5-[di(propan-2-yl)amino]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)diazenyl]benzoic acid
SMILESCc1nnc(/N=N/c2ccc(N(C(C)C)C(C)C)cc2C(=O)O)s1
InChIInChI=1S/C16H21N5O2S/c1-9(2)21(10(3)4)12-6-7-14(13(8-12)15(22)23)18-20-16-19-17-11(5)24-16/h6-10H,1-5H3,(H,22,23)/b20-18+
InChIKeyZBDVPKGMKOIVNL-CZIZESTLSA-N
MW347.44 g/mol
LogP4.58
Rot. Bonds6

About 5-[di(propan-2-yl)amino]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)diazenyl]benzoic acid

5-[di(propan-2-yl)amino]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)diazenyl]benzoic acid (PubChem CID 20654690) has the molecular formula C16H21N5O2S and a molecular weight of 347.44 g/mol. Its IUPAC name is 5-[di(propan-2-yl)amino]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)diazenyl]benzoic acid.

Molecular Properties

Compound Name5-[di(propan-2-yl)amino]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)diazenyl]benzoic acid
PubChem CID20654690
Molecular FormulaC16H21N5O2S
Molecular Weight347.44 g/mol
Exact Mass347.14
IUPAC Name5-[di(propan-2-yl)amino]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)diazenyl]benzoic acid
SMILESCc1nnc(/N=N/c2ccc(N(C(C)C)C(C)C)cc2C(=O)O)s1
InChIInChI=1S/C16H21N5O2S/c1-9(2)21(10(3)4)12-6-7-14(13(8-12)15(22)23)18-20-16-19-17-11(5)24-16/h6-10H,1-5H3,(H,22,23)/b20-18+
InChIKeyZBDVPKGMKOIVNL-CZIZESTLSA-N
XLogP4.58
TPSA91.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.44
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

5-[carboxymethyl(ethyl)amino]-2-[(6-methyl-1,3-benzothiazol-2-yl)diazenyl]benzoic acid
CID 102122000
5-(dimethylamino)-2-[(4-sulfophenyl)diazenyl]benzoic acid
CID 86059603
2-[[4-[[(2R)-2-bromopropyl]-[(2S)-2-bromopropyl]amino]-2-methylphenyl]diazenyl]benzoic acid
CID 94843995
[2-[(5-methyl-1,3,4-thiadiazol-2-yl)diazenyl]-5-(1,4,5-trimethylpyrrolidin-3-yl)phenyl]-(trifluoromethylsulfonyl)azanide
CID 59711181
4-methyl-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]benzoic acid
CID 62701448
2-[[2-chloro-4-(dimethylamino)phenyl]diazenyl]benzoic acid
CID 11093530
N-(5-methyl-1,3,4-thiadiazol-2-yl)-N-propan-2-ylbenzamide
CID 21315328
5-(methylamino)-2-(methyldiazenyl)benzoic acid
CID 20589181
lithium;hydride;5-methyl-1,3,4-thiadiazole-2-carboxylic acid
CID 175461334
2,5-dimethyl-1-(5-methyl-1,3,4-thiadiazol-2-yl)pyrrole-3-carboxylic acid
CID 107647550
[2-[(5-amino-1-propan-2-ylpyrazol-1-ium-4-ylidene)amino]-5-[di(propan-2-yl)amino]phenyl]urea
CID 69223352
2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]benzoic acid
CID 12509218

Frequently Asked Questions

What is the IUPAC name of 5-[di(propan-2-yl)amino]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)diazenyl]benzoic acid?
The IUPAC name of 5-[di(propan-2-yl)amino]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)diazenyl]benzoic acid (CID 20654690) is 5-[di(propan-2-yl)amino]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)diazenyl]benzoic acid.
What is the SMILES notation for 5-[di(propan-2-yl)amino]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)diazenyl]benzoic acid?
The canonical SMILES for 5-[di(propan-2-yl)amino]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)diazenyl]benzoic acid is Cc1nnc(/N=N/c2ccc(N(C(C)C)C(C)C)cc2C(=O)O)s1.
What is the InChIKey of 5-[di(propan-2-yl)amino]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)diazenyl]benzoic acid?
The InChIKey is ZBDVPKGMKOIVNL-CZIZESTLSA-N. The full InChI is InChI=1S/C16H21N5O2S/c1-9(2)21(10(3)4)12-6-7-14(13(8-12)15(22)23)18-20-16-19-17-11(5)24-16/h6-10H,1-5H3,(H,22,23)/b20-18+.
What are the key properties of 5-[di(propan-2-yl)amino]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)diazenyl]benzoic acid?
5-[di(propan-2-yl)amino]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)diazenyl]benzoic acid has a molecular weight of 347.44 g/mol, XLogP of 4.58, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[di(propan-2-yl)amino]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)diazenyl]benzoic acid is sourced from PubChem (CID 20654690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).