2-[6-(diethylamino)-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid

C15H17N3O2S2 — CID 59859445

IUPAC2-[6-(diethylamino)-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid
SMILESCCN(CC)c1ccc2nc(C3=NC(C(=O)O)CS3)sc2c1
InChIInChI=1S/C15H17N3O2S2/c1-3-18(4-2)9-5-6-10-12(7-9)22-14(16-10)13-17-11(8-21-13)15(19)20/h5-7,11H,3-4,8H2,1-2H3,(H,19,20)
InChIKeyNYTNGXNFUABNNQ-UHFFFAOYSA-N
MW335.45 g/mol
LogP3.09
Rot. Bonds5

About 2-[6-(diethylamino)-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid

2-[6-(diethylamino)-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid (PubChem CID 59859445) has the molecular formula C15H17N3O2S2 and a molecular weight of 335.45 g/mol. Its IUPAC name is 2-[6-(diethylamino)-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[6-(diethylamino)-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid
PubChem CID59859445
Molecular FormulaC15H17N3O2S2
Molecular Weight335.45 g/mol
Exact Mass335.08
IUPAC Name2-[6-(diethylamino)-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid
SMILESCCN(CC)c1ccc2nc(C3=NC(C(=O)O)CS3)sc2c1
InChIInChI=1S/C15H17N3O2S2/c1-3-18(4-2)9-5-6-10-12(7-9)22-14(16-10)13-17-11(8-21-13)15(19)20/h5-7,11H,3-4,8H2,1-2H3,(H,19,20)
InChIKeyNYTNGXNFUABNNQ-UHFFFAOYSA-N
XLogP3.09
TPSA65.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.45
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[6-(diethylamino)-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[6-(diethylamino)-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid (CID 59859445) is 2-[6-(diethylamino)-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[6-(diethylamino)-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[6-(diethylamino)-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid is CCN(CC)c1ccc2nc(C3=NC(C(=O)O)CS3)sc2c1.
What is the InChIKey of 2-[6-(diethylamino)-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid?
The InChIKey is NYTNGXNFUABNNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O2S2/c1-3-18(4-2)9-5-6-10-12(7-9)22-14(16-10)13-17-11(8-21-13)15(19)20/h5-7,11H,3-4,8H2,1-2H3,(H,19,20).
What are the key properties of 2-[6-(diethylamino)-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid?
2-[6-(diethylamino)-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid has a molecular weight of 335.45 g/mol, XLogP of 3.09, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(diethylamino)-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 59859445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).