methyl 3-(3,4-dimethylphenyl)-4-oxo-2-(1,3-thiazolidin-3-yl)quinazoline-7-carboxylate

C21H21N3O3S — CID 53200366

IUPACmethyl 3-(3,4-dimethylphenyl)-4-oxo-2-(1,3-thiazolidin-3-yl)quinazoline-7-carboxylate
SMILESCOC(=O)c1ccc2c(=O)n(-c3ccc(C)c(C)c3)c(N3CCSC3)nc2c1
InChIInChI=1S/C21H21N3O3S/c1-13-4-6-16(10-14(13)2)24-19(25)17-7-5-15(20(26)27-3)11-18(17)22-21(24)23-8-9-28-12-23/h4-7,10-11H,8-9,12H2,1-3H3
InChIKeyBTDHPYIWBFHWRE-UHFFFAOYSA-N
MW395.48 g/mol
LogP3.30
Rot. Bonds3

About methyl 3-(3,4-dimethylphenyl)-4-oxo-2-(1,3-thiazolidin-3-yl)quinazoline-7-carboxylate

methyl 3-(3,4-dimethylphenyl)-4-oxo-2-(1,3-thiazolidin-3-yl)quinazoline-7-carboxylate (PubChem CID 53200366) has the molecular formula C21H21N3O3S and a molecular weight of 395.48 g/mol. Its IUPAC name is methyl 3-(3,4-dimethylphenyl)-4-oxo-2-(1,3-thiazolidin-3-yl)quinazoline-7-carboxylate.

Molecular Properties

Compound Namemethyl 3-(3,4-dimethylphenyl)-4-oxo-2-(1,3-thiazolidin-3-yl)quinazoline-7-carboxylate
PubChem CID53200366
Molecular FormulaC21H21N3O3S
Molecular Weight395.48 g/mol
Exact Mass395.13
IUPAC Namemethyl 3-(3,4-dimethylphenyl)-4-oxo-2-(1,3-thiazolidin-3-yl)quinazoline-7-carboxylate
SMILESCOC(=O)c1ccc2c(=O)n(-c3ccc(C)c(C)c3)c(N3CCSC3)nc2c1
InChIInChI=1S/C21H21N3O3S/c1-13-4-6-16(10-14(13)2)24-19(25)17-7-5-15(20(26)27-3)11-18(17)22-21(24)23-8-9-28-12-23/h4-7,10-11H,8-9,12H2,1-3H3
InChIKeyBTDHPYIWBFHWRE-UHFFFAOYSA-N
XLogP3.30
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.48
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 3-(4-methylphenyl)-4-oxo-2-pyrrolidin-1-ylquinazoline-7-carboxylate
CID 122174668
methyl 3-(4-chlorophenyl)-4-oxo-2-pyrrolidin-1-ylquinazoline-7-carboxylate
CID 50840907
methyl 3-(4-chlorophenyl)-4-oxo-2-piperidin-1-ylquinazoline-7-carboxylate
CID 50840933
methyl 2-[4-(2-methoxyphenyl)piperazin-1-yl]-3-(4-methylphenyl)-4-oxoquinazoline-7-carboxylate
CID 53200367
methyl 2-(azepan-1-yl)-3-(3-chlorophenyl)-4-oxoquinazoline-7-carboxylate
CID 53200410
methyl 2-morpholin-4-yl-4-oxo-3-phenylquinazoline-7-carboxylate
CID 22425302
methyl 3-(3-chlorophenyl)-4-oxo-2-(4-phenylpiperazin-1-yl)quinazoline-7-carboxylate
CID 53200408
methyl 3-(3,5-dimethoxyphenyl)-2-morpholin-4-yl-4-oxoquinazoline-7-carboxylate
CID 53200436
methyl 3-(3-chlorophenyl)-2-(4-methylpiperidin-1-yl)-4-oxoquinazoline-7-carboxylate
CID 53200415
methyl 4-thiomorpholin-4-ylquinazoline-7-carboxylate
CID 59625692
methyl 4-oxo-3-(2-phenylethyl)-2-(4-phenylpiperazin-1-yl)quinazoline-7-carboxylate
CID 53200341
N-(3-fluoro-4-methylphenyl)-3-(4-methylphenyl)-4-oxo-2-pyrrolidin-1-ylquinazoline-7-carboxamide
CID 50761064

Frequently Asked Questions

What is the IUPAC name of methyl 3-(3,4-dimethylphenyl)-4-oxo-2-(1,3-thiazolidin-3-yl)quinazoline-7-carboxylate?
The IUPAC name of methyl 3-(3,4-dimethylphenyl)-4-oxo-2-(1,3-thiazolidin-3-yl)quinazoline-7-carboxylate (CID 53200366) is methyl 3-(3,4-dimethylphenyl)-4-oxo-2-(1,3-thiazolidin-3-yl)quinazoline-7-carboxylate.
What is the SMILES notation for methyl 3-(3,4-dimethylphenyl)-4-oxo-2-(1,3-thiazolidin-3-yl)quinazoline-7-carboxylate?
The canonical SMILES for methyl 3-(3,4-dimethylphenyl)-4-oxo-2-(1,3-thiazolidin-3-yl)quinazoline-7-carboxylate is COC(=O)c1ccc2c(=O)n(-c3ccc(C)c(C)c3)c(N3CCSC3)nc2c1.
What is the InChIKey of methyl 3-(3,4-dimethylphenyl)-4-oxo-2-(1,3-thiazolidin-3-yl)quinazoline-7-carboxylate?
The InChIKey is BTDHPYIWBFHWRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O3S/c1-13-4-6-16(10-14(13)2)24-19(25)17-7-5-15(20(26)27-3)11-18(17)22-21(24)23-8-9-28-12-23/h4-7,10-11H,8-9,12H2,1-3H3.
What are the key properties of methyl 3-(3,4-dimethylphenyl)-4-oxo-2-(1,3-thiazolidin-3-yl)quinazoline-7-carboxylate?
methyl 3-(3,4-dimethylphenyl)-4-oxo-2-(1,3-thiazolidin-3-yl)quinazoline-7-carboxylate has a molecular weight of 395.48 g/mol, XLogP of 3.30, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(3,4-dimethylphenyl)-4-oxo-2-(1,3-thiazolidin-3-yl)quinazoline-7-carboxylate is sourced from PubChem (CID 53200366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).