4-N,4-N-diethylbenzene-1,4-diamine;4H-pyrrolo[2,3-d][1,3]thiazole-5-carboxylic acid

C16H20N4O2S — CID 159714393

IUPAC4-N,4-N-diethylbenzene-1,4-diamine;4H-pyrrolo[2,3-d][1,3]thiazole-5-carboxylic acid
SMILESCCN(CC)c1ccc(N)cc1.O=C(O)c1cc2scnc2[nH]1
InChIInChI=1S/C10H16N2.C6H4N2O2S/c1-3-12(4-2)10-7-5-9(11)6-8-10;9-6(10)3-1-4-5(8-3)7-2-11-4/h5-8H,3-4,11H2,1-2H3;1-2,8H,(H,9,10)
InChIKeyMZFZKSSEMIDILL-UHFFFAOYSA-N
MW332.43 g/mol
LogP3.44
Rot. Bonds4

About 4-N,4-N-diethylbenzene-1,4-diamine;4H-pyrrolo[2,3-d][1,3]thiazole-5-carboxylic acid

4-N,4-N-diethylbenzene-1,4-diamine;4H-pyrrolo[2,3-d][1,3]thiazole-5-carboxylic acid (PubChem CID 159714393) has the molecular formula C16H20N4O2S and a molecular weight of 332.43 g/mol. Its IUPAC name is 4-N,4-N-diethylbenzene-1,4-diamine;4H-pyrrolo[2,3-d][1,3]thiazole-5-carboxylic acid.

Molecular Properties

Compound Name4-N,4-N-diethylbenzene-1,4-diamine;4H-pyrrolo[2,3-d][1,3]thiazole-5-carboxylic acid
PubChem CID159714393
Molecular FormulaC16H20N4O2S
Molecular Weight332.43 g/mol
Exact Mass332.13
IUPAC Name4-N,4-N-diethylbenzene-1,4-diamine;4H-pyrrolo[2,3-d][1,3]thiazole-5-carboxylic acid
SMILESCCN(CC)c1ccc(N)cc1.O=C(O)c1cc2scnc2[nH]1
InChIInChI=1S/C10H16N2.C6H4N2O2S/c1-3-12(4-2)10-7-5-9(11)6-8-10;9-6(10)3-1-4-5(8-3)7-2-11-4/h5-8H,3-4,11H2,1-2H3;1-2,8H,(H,9,10)
InChIKeyMZFZKSSEMIDILL-UHFFFAOYSA-N
XLogP3.44
TPSA95.24 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.43
LogP ≤ 53.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-N,4-N-diethylbenzene-1,4-diamine;4H-pyrrolo[2,3-d][1,3]thiazole-5-carboxylic acid?
The IUPAC name of 4-N,4-N-diethylbenzene-1,4-diamine;4H-pyrrolo[2,3-d][1,3]thiazole-5-carboxylic acid (CID 159714393) is 4-N,4-N-diethylbenzene-1,4-diamine;4H-pyrrolo[2,3-d][1,3]thiazole-5-carboxylic acid.
What is the SMILES notation for 4-N,4-N-diethylbenzene-1,4-diamine;4H-pyrrolo[2,3-d][1,3]thiazole-5-carboxylic acid?
The canonical SMILES for 4-N,4-N-diethylbenzene-1,4-diamine;4H-pyrrolo[2,3-d][1,3]thiazole-5-carboxylic acid is CCN(CC)c1ccc(N)cc1.O=C(O)c1cc2scnc2[nH]1.
What is the InChIKey of 4-N,4-N-diethylbenzene-1,4-diamine;4H-pyrrolo[2,3-d][1,3]thiazole-5-carboxylic acid?
The InChIKey is MZFZKSSEMIDILL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2.C6H4N2O2S/c1-3-12(4-2)10-7-5-9(11)6-8-10;9-6(10)3-1-4-5(8-3)7-2-11-4/h5-8H,3-4,11H2,1-2H3;1-2,8H,(H,9,10).
What are the key properties of 4-N,4-N-diethylbenzene-1,4-diamine;4H-pyrrolo[2,3-d][1,3]thiazole-5-carboxylic acid?
4-N,4-N-diethylbenzene-1,4-diamine;4H-pyrrolo[2,3-d][1,3]thiazole-5-carboxylic acid has a molecular weight of 332.43 g/mol, XLogP of 3.44, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N,4-N-diethylbenzene-1,4-diamine;4H-pyrrolo[2,3-d][1,3]thiazole-5-carboxylic acid is sourced from PubChem (CID 159714393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).