5-(7-chloro-2-methyl-1,3-benzothiazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidine-4-carbonitrile

C15H8ClN5S — CID 175805079

IUPAC5-(7-chloro-2-methyl-1,3-benzothiazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidine-4-carbonitrile
SMILESCc1nc2ccc(-c3c[nH]c4ncnc(C#N)c34)c(Cl)c2s1
InChIInChI=1S/C15H8ClN5S/c1-7-21-10-3-2-8(13(16)14(10)22-7)9-5-18-15-12(9)11(4-17)19-6-20-15/h2-3,5-6H,1H3,(H,18,19,20)
InChIKeyQFSSKXITOYJMDA-UHFFFAOYSA-N
MW325.78 g/mol
LogP4.07
Rot. Bonds1

About 5-(7-chloro-2-methyl-1,3-benzothiazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidine-4-carbonitrile

5-(7-chloro-2-methyl-1,3-benzothiazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidine-4-carbonitrile (PubChem CID 175805079) has the molecular formula C15H8ClN5S and a molecular weight of 325.78 g/mol. Its IUPAC name is 5-(7-chloro-2-methyl-1,3-benzothiazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidine-4-carbonitrile.

Molecular Properties

Compound Name5-(7-chloro-2-methyl-1,3-benzothiazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidine-4-carbonitrile
PubChem CID175805079
Molecular FormulaC15H8ClN5S
Molecular Weight325.78 g/mol
Exact Mass325.02
IUPAC Name5-(7-chloro-2-methyl-1,3-benzothiazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidine-4-carbonitrile
SMILESCc1nc2ccc(-c3c[nH]c4ncnc(C#N)c34)c(Cl)c2s1
InChIInChI=1S/C15H8ClN5S/c1-7-21-10-3-2-8(13(16)14(10)22-7)9-5-18-15-12(9)11(4-17)19-6-20-15/h2-3,5-6H,1H3,(H,18,19,20)
InChIKeyQFSSKXITOYJMDA-UHFFFAOYSA-N
XLogP4.07
TPSA78.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.78
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(7-chloro-2-methyl-1,3-benzothiazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidine-4-carbonitrile?
The IUPAC name of 5-(7-chloro-2-methyl-1,3-benzothiazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidine-4-carbonitrile (CID 175805079) is 5-(7-chloro-2-methyl-1,3-benzothiazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidine-4-carbonitrile.
What is the SMILES notation for 5-(7-chloro-2-methyl-1,3-benzothiazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidine-4-carbonitrile?
The canonical SMILES for 5-(7-chloro-2-methyl-1,3-benzothiazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidine-4-carbonitrile is Cc1nc2ccc(-c3c[nH]c4ncnc(C#N)c34)c(Cl)c2s1.
What is the InChIKey of 5-(7-chloro-2-methyl-1,3-benzothiazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidine-4-carbonitrile?
The InChIKey is QFSSKXITOYJMDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8ClN5S/c1-7-21-10-3-2-8(13(16)14(10)22-7)9-5-18-15-12(9)11(4-17)19-6-20-15/h2-3,5-6H,1H3,(H,18,19,20).
What are the key properties of 5-(7-chloro-2-methyl-1,3-benzothiazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidine-4-carbonitrile?
5-(7-chloro-2-methyl-1,3-benzothiazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidine-4-carbonitrile has a molecular weight of 325.78 g/mol, XLogP of 4.07, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(7-chloro-2-methyl-1,3-benzothiazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidine-4-carbonitrile is sourced from PubChem (CID 175805079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).