2-[6-(ethylcarbamoylamino)-3-pyridinyl]-1,3-benzothiazole-7-carboxylic acid

C16H14N4O3S — CID 59208437

IUPAC2-[6-(ethylcarbamoylamino)-3-pyridinyl]-1,3-benzothiazole-7-carboxylic acid
SMILESCCNC(=O)Nc1ccc(-c2nc3cccc(C(=O)O)c3s2)cn1
InChIInChI=1S/C16H14N4O3S/c1-2-17-16(23)20-12-7-6-9(8-18-12)14-19-11-5-3-4-10(15(21)22)13(11)24-14/h3-8H,2H2,1H3,(H,21,22)(H2,17,18,20,23)
InChIKeyXVQKFKSDOFVJRF-UHFFFAOYSA-N
MW342.38 g/mol
LogP3.20
Rot. Bonds4

About 2-[6-(ethylcarbamoylamino)-3-pyridinyl]-1,3-benzothiazole-7-carboxylic acid

2-[6-(ethylcarbamoylamino)-3-pyridinyl]-1,3-benzothiazole-7-carboxylic acid (PubChem CID 59208437) has the molecular formula C16H14N4O3S and a molecular weight of 342.38 g/mol. Its IUPAC name is 2-[6-(ethylcarbamoylamino)-3-pyridinyl]-1,3-benzothiazole-7-carboxylic acid.

Molecular Properties

Compound Name2-[6-(ethylcarbamoylamino)-3-pyridinyl]-1,3-benzothiazole-7-carboxylic acid
PubChem CID59208437
Molecular FormulaC16H14N4O3S
Molecular Weight342.38 g/mol
Exact Mass342.08
IUPAC Name2-[6-(ethylcarbamoylamino)-3-pyridinyl]-1,3-benzothiazole-7-carboxylic acid
SMILESCCNC(=O)Nc1ccc(-c2nc3cccc(C(=O)O)c3s2)cn1
InChIInChI=1S/C16H14N4O3S/c1-2-17-16(23)20-12-7-6-9(8-18-12)14-19-11-5-3-4-10(15(21)22)13(11)24-14/h3-8H,2H2,1H3,(H,21,22)(H2,17,18,20,23)
InChIKeyXVQKFKSDOFVJRF-UHFFFAOYSA-N
XLogP3.20
TPSA104.21 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.38
LogP ≤ 53.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[6-(ethylcarbamoylamino)-3-pyridinyl]-1,3-benzothiazole-7-carboxylic acid?
The IUPAC name of 2-[6-(ethylcarbamoylamino)-3-pyridinyl]-1,3-benzothiazole-7-carboxylic acid (CID 59208437) is 2-[6-(ethylcarbamoylamino)-3-pyridinyl]-1,3-benzothiazole-7-carboxylic acid.
What is the SMILES notation for 2-[6-(ethylcarbamoylamino)-3-pyridinyl]-1,3-benzothiazole-7-carboxylic acid?
The canonical SMILES for 2-[6-(ethylcarbamoylamino)-3-pyridinyl]-1,3-benzothiazole-7-carboxylic acid is CCNC(=O)Nc1ccc(-c2nc3cccc(C(=O)O)c3s2)cn1.
What is the InChIKey of 2-[6-(ethylcarbamoylamino)-3-pyridinyl]-1,3-benzothiazole-7-carboxylic acid?
The InChIKey is XVQKFKSDOFVJRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N4O3S/c1-2-17-16(23)20-12-7-6-9(8-18-12)14-19-11-5-3-4-10(15(21)22)13(11)24-14/h3-8H,2H2,1H3,(H,21,22)(H2,17,18,20,23).
What are the key properties of 2-[6-(ethylcarbamoylamino)-3-pyridinyl]-1,3-benzothiazole-7-carboxylic acid?
2-[6-(ethylcarbamoylamino)-3-pyridinyl]-1,3-benzothiazole-7-carboxylic acid has a molecular weight of 342.38 g/mol, XLogP of 3.20, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(ethylcarbamoylamino)-3-pyridinyl]-1,3-benzothiazole-7-carboxylic acid is sourced from PubChem (CID 59208437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).