4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,3-benzothiazole

C13H8N4S — CID 166336922

IUPAC4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,3-benzothiazole
SMILESc1cc(-c2ncnc3[nH]ccc23)c2ncsc2c1
InChIInChI=1S/C13H8N4S/c1-2-8(12-10(3-1)18-7-17-12)11-9-4-5-14-13(9)16-6-15-11/h1-7H,(H,14,15,16)
InChIKeyHCCFBKGNGIXEBH-UHFFFAOYSA-N
MW252.30 g/mol
LogP3.23
Rot. Bonds1

About 4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,3-benzothiazole

4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,3-benzothiazole (PubChem CID 166336922) has the molecular formula C13H8N4S and a molecular weight of 252.30 g/mol. Its IUPAC name is 4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,3-benzothiazole.

Molecular Properties

Compound Name4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,3-benzothiazole
PubChem CID166336922
Molecular FormulaC13H8N4S
Molecular Weight252.30 g/mol
Exact Mass252.05
IUPAC Name4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,3-benzothiazole
SMILESc1cc(-c2ncnc3[nH]ccc23)c2ncsc2c1
InChIInChI=1S/C13H8N4S/c1-2-8(12-10(3-1)18-7-17-12)11-9-4-5-14-13(9)16-6-15-11/h1-7H,(H,14,15,16)
InChIKeyHCCFBKGNGIXEBH-UHFFFAOYSA-N
XLogP3.23
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.30
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,3-benzothiazole?
The IUPAC name of 4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,3-benzothiazole (CID 166336922) is 4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,3-benzothiazole.
What is the SMILES notation for 4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,3-benzothiazole?
The canonical SMILES for 4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,3-benzothiazole is c1cc(-c2ncnc3[nH]ccc23)c2ncsc2c1.
What is the InChIKey of 4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,3-benzothiazole?
The InChIKey is HCCFBKGNGIXEBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8N4S/c1-2-8(12-10(3-1)18-7-17-12)11-9-4-5-14-13(9)16-6-15-11/h1-7H,(H,14,15,16).
What are the key properties of 4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,3-benzothiazole?
4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,3-benzothiazole has a molecular weight of 252.30 g/mol, XLogP of 3.23, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,3-benzothiazole is sourced from PubChem (CID 166336922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).