1-[(2-pyrimidin-2-yl-1,3-thiazol-4-yl)methyl]benzo[cd]indol-2-one

C19H12N4OS — CID 51093406

IUPAC1-[(2-pyrimidin-2-yl-1,3-thiazol-4-yl)methyl]benzo[cd]indol-2-one
SMILESO=C1c2cccc3cccc(c23)N1Cc1csc(-c2ncccn2)n1
InChIInChI=1S/C19H12N4OS/c24-19-14-6-1-4-12-5-2-7-15(16(12)14)23(19)10-13-11-25-18(22-13)17-20-8-3-9-21-17/h1-9,11H,10H2
InChIKeyJWLXRKJPXXLZJX-UHFFFAOYSA-N
MW344.40 g/mol
LogP3.91
Rot. Bonds3

About 1-[(2-pyrimidin-2-yl-1,3-thiazol-4-yl)methyl]benzo[cd]indol-2-one

1-[(2-pyrimidin-2-yl-1,3-thiazol-4-yl)methyl]benzo[cd]indol-2-one (PubChem CID 51093406) has the molecular formula C19H12N4OS and a molecular weight of 344.40 g/mol. Its IUPAC name is 1-[(2-pyrimidin-2-yl-1,3-thiazol-4-yl)methyl]benzo[cd]indol-2-one.

Molecular Properties

Compound Name1-[(2-pyrimidin-2-yl-1,3-thiazol-4-yl)methyl]benzo[cd]indol-2-one
PubChem CID51093406
Molecular FormulaC19H12N4OS
Molecular Weight344.40 g/mol
Exact Mass344.07
IUPAC Name1-[(2-pyrimidin-2-yl-1,3-thiazol-4-yl)methyl]benzo[cd]indol-2-one
SMILESO=C1c2cccc3cccc(c23)N1Cc1csc(-c2ncccn2)n1
InChIInChI=1S/C19H12N4OS/c24-19-14-6-1-4-12-5-2-7-15(16(12)14)23(19)10-13-11-25-18(22-13)17-20-8-3-9-21-17/h1-9,11H,10H2
InChIKeyJWLXRKJPXXLZJX-UHFFFAOYSA-N
XLogP3.91
TPSA58.98 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.40
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(2-pyrimidin-2-yl-1,3-thiazol-4-yl)methyl]benzo[cd]indol-2-one?
The IUPAC name of 1-[(2-pyrimidin-2-yl-1,3-thiazol-4-yl)methyl]benzo[cd]indol-2-one (CID 51093406) is 1-[(2-pyrimidin-2-yl-1,3-thiazol-4-yl)methyl]benzo[cd]indol-2-one.
What is the SMILES notation for 1-[(2-pyrimidin-2-yl-1,3-thiazol-4-yl)methyl]benzo[cd]indol-2-one?
The canonical SMILES for 1-[(2-pyrimidin-2-yl-1,3-thiazol-4-yl)methyl]benzo[cd]indol-2-one is O=C1c2cccc3cccc(c23)N1Cc1csc(-c2ncccn2)n1.
What is the InChIKey of 1-[(2-pyrimidin-2-yl-1,3-thiazol-4-yl)methyl]benzo[cd]indol-2-one?
The InChIKey is JWLXRKJPXXLZJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12N4OS/c24-19-14-6-1-4-12-5-2-7-15(16(12)14)23(19)10-13-11-25-18(22-13)17-20-8-3-9-21-17/h1-9,11H,10H2.
What are the key properties of 1-[(2-pyrimidin-2-yl-1,3-thiazol-4-yl)methyl]benzo[cd]indol-2-one?
1-[(2-pyrimidin-2-yl-1,3-thiazol-4-yl)methyl]benzo[cd]indol-2-one has a molecular weight of 344.40 g/mol, XLogP of 3.91, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-pyrimidin-2-yl-1,3-thiazol-4-yl)methyl]benzo[cd]indol-2-one is sourced from PubChem (CID 51093406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).