2-(1-chloroethyl)-3-[(4-methyl-1,3-thiazol-5-yl)methyl]quinazolin-4-one

C15H14ClN3OS — CID 63281185

IUPAC2-(1-chloroethyl)-3-[(4-methyl-1,3-thiazol-5-yl)methyl]quinazolin-4-one
SMILESCc1ncsc1Cn1c(C(C)Cl)nc2ccccc2c1=O
InChIInChI=1S/C15H14ClN3OS/c1-9(16)14-18-12-6-4-3-5-11(12)15(20)19(14)7-13-10(2)17-8-21-13/h3-6,8-9H,7H2,1-2H3
InChIKeyXURBONKBUPYKDX-UHFFFAOYSA-N
MW319.82 g/mol
LogP3.51
Rot. Bonds3

About 2-(1-chloroethyl)-3-[(4-methyl-1,3-thiazol-5-yl)methyl]quinazolin-4-one

2-(1-chloroethyl)-3-[(4-methyl-1,3-thiazol-5-yl)methyl]quinazolin-4-one (PubChem CID 63281185) has the molecular formula C15H14ClN3OS and a molecular weight of 319.82 g/mol. Its IUPAC name is 2-(1-chloroethyl)-3-[(4-methyl-1,3-thiazol-5-yl)methyl]quinazolin-4-one.

Molecular Properties

Compound Name2-(1-chloroethyl)-3-[(4-methyl-1,3-thiazol-5-yl)methyl]quinazolin-4-one
PubChem CID63281185
Molecular FormulaC15H14ClN3OS
Molecular Weight319.82 g/mol
Exact Mass319.05
IUPAC Name2-(1-chloroethyl)-3-[(4-methyl-1,3-thiazol-5-yl)methyl]quinazolin-4-one
SMILESCc1ncsc1Cn1c(C(C)Cl)nc2ccccc2c1=O
InChIInChI=1S/C15H14ClN3OS/c1-9(16)14-18-12-6-4-3-5-11(12)15(20)19(14)7-13-10(2)17-8-21-13/h3-6,8-9H,7H2,1-2H3
InChIKeyXURBONKBUPYKDX-UHFFFAOYSA-N
XLogP3.51
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.82
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(1-chloroethyl)-3-[(4-methyl-1,3-thiazol-5-yl)methyl]quinazolin-4-one?
The IUPAC name of 2-(1-chloroethyl)-3-[(4-methyl-1,3-thiazol-5-yl)methyl]quinazolin-4-one (CID 63281185) is 2-(1-chloroethyl)-3-[(4-methyl-1,3-thiazol-5-yl)methyl]quinazolin-4-one.
What is the SMILES notation for 2-(1-chloroethyl)-3-[(4-methyl-1,3-thiazol-5-yl)methyl]quinazolin-4-one?
The canonical SMILES for 2-(1-chloroethyl)-3-[(4-methyl-1,3-thiazol-5-yl)methyl]quinazolin-4-one is Cc1ncsc1Cn1c(C(C)Cl)nc2ccccc2c1=O.
What is the InChIKey of 2-(1-chloroethyl)-3-[(4-methyl-1,3-thiazol-5-yl)methyl]quinazolin-4-one?
The InChIKey is XURBONKBUPYKDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClN3OS/c1-9(16)14-18-12-6-4-3-5-11(12)15(20)19(14)7-13-10(2)17-8-21-13/h3-6,8-9H,7H2,1-2H3.
What are the key properties of 2-(1-chloroethyl)-3-[(4-methyl-1,3-thiazol-5-yl)methyl]quinazolin-4-one?
2-(1-chloroethyl)-3-[(4-methyl-1,3-thiazol-5-yl)methyl]quinazolin-4-one has a molecular weight of 319.82 g/mol, XLogP of 3.51, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-chloroethyl)-3-[(4-methyl-1,3-thiazol-5-yl)methyl]quinazolin-4-one is sourced from PubChem (CID 63281185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).