6-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)-3H-1,3-benzothiazol-2-one

C13H9N5OS — CID 73442185

IUPAC6-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)-3H-1,3-benzothiazol-2-one
SMILESO=c1[nH]c2ccc(Nc3ncnc4[nH]ccc34)cc2s1
InChIInChI=1S/C13H9N5OS/c19-13-18-9-2-1-7(5-10(9)20-13)17-12-8-3-4-14-11(8)15-6-16-12/h1-6H,(H,18,19)(H2,14,15,16,17)
InChIKeyDVTFMUPXGWXHFP-UHFFFAOYSA-N
MW283.32 g/mol
LogP2.60
Rot. Bonds2

About 6-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)-3H-1,3-benzothiazol-2-one

6-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)-3H-1,3-benzothiazol-2-one (PubChem CID 73442185) has the molecular formula C13H9N5OS and a molecular weight of 283.32 g/mol. Its IUPAC name is 6-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)-3H-1,3-benzothiazol-2-one.

Molecular Properties

Compound Name6-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)-3H-1,3-benzothiazol-2-one
PubChem CID73442185
Molecular FormulaC13H9N5OS
Molecular Weight283.32 g/mol
Exact Mass283.05
IUPAC Name6-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)-3H-1,3-benzothiazol-2-one
SMILESO=c1[nH]c2ccc(Nc3ncnc4[nH]ccc34)cc2s1
InChIInChI=1S/C13H9N5OS/c19-13-18-9-2-1-7(5-10(9)20-13)17-12-8-3-4-14-11(8)15-6-16-12/h1-6H,(H,18,19)(H2,14,15,16,17)
InChIKeyDVTFMUPXGWXHFP-UHFFFAOYSA-N
XLogP2.60
TPSA86.46 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.32
LogP ≤ 52.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)-3H-1,3-benzothiazol-2-one?
The IUPAC name of 6-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)-3H-1,3-benzothiazol-2-one (CID 73442185) is 6-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)-3H-1,3-benzothiazol-2-one.
What is the SMILES notation for 6-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)-3H-1,3-benzothiazol-2-one?
The canonical SMILES for 6-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)-3H-1,3-benzothiazol-2-one is O=c1[nH]c2ccc(Nc3ncnc4[nH]ccc34)cc2s1.
What is the InChIKey of 6-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)-3H-1,3-benzothiazol-2-one?
The InChIKey is DVTFMUPXGWXHFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9N5OS/c19-13-18-9-2-1-7(5-10(9)20-13)17-12-8-3-4-14-11(8)15-6-16-12/h1-6H,(H,18,19)(H2,14,15,16,17).
What are the key properties of 6-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)-3H-1,3-benzothiazol-2-one?
6-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)-3H-1,3-benzothiazol-2-one has a molecular weight of 283.32 g/mol, XLogP of 2.60, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)-3H-1,3-benzothiazol-2-one is sourced from PubChem (CID 73442185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).