7-chloro-2-[(1,3-thiazol-5-ylmethylamino)methyl]-3H-quinazolin-4-one

C13H11ClN4OS — CID 136993685

IUPAC7-chloro-2-[(1,3-thiazol-5-ylmethylamino)methyl]-3H-quinazolin-4-one
SMILESO=c1[nH]c(CNCc2cncs2)nc2cc(Cl)ccc12
InChIInChI=1S/C13H11ClN4OS/c14-8-1-2-10-11(3-8)17-12(18-13(10)19)6-15-4-9-5-16-7-20-9/h1-3,5,7,15H,4,6H2,(H,17,18,19)
InChIKeyUKVOLHYMAXJDLO-UHFFFAOYSA-N
MW306.78 g/mol
LogP2.32
Rot. Bonds4

About 7-chloro-2-[(1,3-thiazol-5-ylmethylamino)methyl]-3H-quinazolin-4-one

7-chloro-2-[(1,3-thiazol-5-ylmethylamino)methyl]-3H-quinazolin-4-one (PubChem CID 136993685) has the molecular formula C13H11ClN4OS and a molecular weight of 306.78 g/mol. Its IUPAC name is 7-chloro-2-[(1,3-thiazol-5-ylmethylamino)methyl]-3H-quinazolin-4-one.

Molecular Properties

Compound Name7-chloro-2-[(1,3-thiazol-5-ylmethylamino)methyl]-3H-quinazolin-4-one
PubChem CID136993685
Molecular FormulaC13H11ClN4OS
Molecular Weight306.78 g/mol
Exact Mass306.03
IUPAC Name7-chloro-2-[(1,3-thiazol-5-ylmethylamino)methyl]-3H-quinazolin-4-one
SMILESO=c1[nH]c(CNCc2cncs2)nc2cc(Cl)ccc12
InChIInChI=1S/C13H11ClN4OS/c14-8-1-2-10-11(3-8)17-12(18-13(10)19)6-15-4-9-5-16-7-20-9/h1-3,5,7,15H,4,6H2,(H,17,18,19)
InChIKeyUKVOLHYMAXJDLO-UHFFFAOYSA-N
XLogP2.32
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.78
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-2-[(1,3-thiazol-5-ylmethylamino)methyl]-3H-quinazolin-4-one?
The IUPAC name of 7-chloro-2-[(1,3-thiazol-5-ylmethylamino)methyl]-3H-quinazolin-4-one (CID 136993685) is 7-chloro-2-[(1,3-thiazol-5-ylmethylamino)methyl]-3H-quinazolin-4-one.
What is the SMILES notation for 7-chloro-2-[(1,3-thiazol-5-ylmethylamino)methyl]-3H-quinazolin-4-one?
The canonical SMILES for 7-chloro-2-[(1,3-thiazol-5-ylmethylamino)methyl]-3H-quinazolin-4-one is O=c1[nH]c(CNCc2cncs2)nc2cc(Cl)ccc12.
What is the InChIKey of 7-chloro-2-[(1,3-thiazol-5-ylmethylamino)methyl]-3H-quinazolin-4-one?
The InChIKey is UKVOLHYMAXJDLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClN4OS/c14-8-1-2-10-11(3-8)17-12(18-13(10)19)6-15-4-9-5-16-7-20-9/h1-3,5,7,15H,4,6H2,(H,17,18,19).
What are the key properties of 7-chloro-2-[(1,3-thiazol-5-ylmethylamino)methyl]-3H-quinazolin-4-one?
7-chloro-2-[(1,3-thiazol-5-ylmethylamino)methyl]-3H-quinazolin-4-one has a molecular weight of 306.78 g/mol, XLogP of 2.32, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-2-[(1,3-thiazol-5-ylmethylamino)methyl]-3H-quinazolin-4-one is sourced from PubChem (CID 136993685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).