4-N-[4-(1,3-benzothiazol-2-yl)phenyl]-2-N-methylpyridine-2,4-diamine

C19H16N4S — CID 44564705

IUPAC4-N-[4-(1,3-benzothiazol-2-yl)phenyl]-2-N-methylpyridine-2,4-diamine
SMILESCNc1cc(Nc2ccc(-c3nc4ccccc4s3)cc2)ccn1
InChIInChI=1S/C19H16N4S/c1-20-18-12-15(10-11-21-18)22-14-8-6-13(7-9-14)19-23-16-4-2-3-5-17(16)24-19/h2-12H,1H3,(H2,20,21,22)
InChIKeySPSMUNLXZBAXDD-UHFFFAOYSA-N
MW332.43 g/mol
LogP5.14
Rot. Bonds4

About 4-N-[4-(1,3-benzothiazol-2-yl)phenyl]-2-N-methylpyridine-2,4-diamine

4-N-[4-(1,3-benzothiazol-2-yl)phenyl]-2-N-methylpyridine-2,4-diamine (PubChem CID 44564705) has the molecular formula C19H16N4S and a molecular weight of 332.43 g/mol. Its IUPAC name is 4-N-[4-(1,3-benzothiazol-2-yl)phenyl]-2-N-methylpyridine-2,4-diamine.

Molecular Properties

Compound Name4-N-[4-(1,3-benzothiazol-2-yl)phenyl]-2-N-methylpyridine-2,4-diamine
PubChem CID44564705
Molecular FormulaC19H16N4S
Molecular Weight332.43 g/mol
Exact Mass332.11
IUPAC Name4-N-[4-(1,3-benzothiazol-2-yl)phenyl]-2-N-methylpyridine-2,4-diamine
SMILESCNc1cc(Nc2ccc(-c3nc4ccccc4s3)cc2)ccn1
InChIInChI=1S/C19H16N4S/c1-20-18-12-15(10-11-21-18)22-14-8-6-13(7-9-14)19-23-16-4-2-3-5-17(16)24-19/h2-12H,1H3,(H2,20,21,22)
InChIKeySPSMUNLXZBAXDD-UHFFFAOYSA-N
XLogP5.14
TPSA49.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.43
LogP ≤ 55.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-N-[4-(1,3-benzothiazol-2-yl)phenyl]-2-N-methylpyridine-2,4-diamine?
The IUPAC name of 4-N-[4-(1,3-benzothiazol-2-yl)phenyl]-2-N-methylpyridine-2,4-diamine (CID 44564705) is 4-N-[4-(1,3-benzothiazol-2-yl)phenyl]-2-N-methylpyridine-2,4-diamine.
What is the SMILES notation for 4-N-[4-(1,3-benzothiazol-2-yl)phenyl]-2-N-methylpyridine-2,4-diamine?
The canonical SMILES for 4-N-[4-(1,3-benzothiazol-2-yl)phenyl]-2-N-methylpyridine-2,4-diamine is CNc1cc(Nc2ccc(-c3nc4ccccc4s3)cc2)ccn1.
What is the InChIKey of 4-N-[4-(1,3-benzothiazol-2-yl)phenyl]-2-N-methylpyridine-2,4-diamine?
The InChIKey is SPSMUNLXZBAXDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N4S/c1-20-18-12-15(10-11-21-18)22-14-8-6-13(7-9-14)19-23-16-4-2-3-5-17(16)24-19/h2-12H,1H3,(H2,20,21,22).
What are the key properties of 4-N-[4-(1,3-benzothiazol-2-yl)phenyl]-2-N-methylpyridine-2,4-diamine?
4-N-[4-(1,3-benzothiazol-2-yl)phenyl]-2-N-methylpyridine-2,4-diamine has a molecular weight of 332.43 g/mol, XLogP of 5.14, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[4-(1,3-benzothiazol-2-yl)phenyl]-2-N-methylpyridine-2,4-diamine is sourced from PubChem (CID 44564705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).