methyl 2-[4-(1,3-benzothiazol-2-yl)butanoyloxymethyl]-4-oxo-3H-quinazoline-7-carboxylate

C22H19N3O5S — CID 135697646

IUPACmethyl 2-[4-(1,3-benzothiazol-2-yl)butanoyloxymethyl]-4-oxo-3H-quinazoline-7-carboxylate
SMILESCOC(=O)c1ccc2c(=O)[nH]c(COC(=O)CCCc3nc4ccccc4s3)nc2c1
InChIInChI=1S/C22H19N3O5S/c1-29-22(28)13-9-10-14-16(11-13)23-18(25-21(14)27)12-30-20(26)8-4-7-19-24-15-5-2-3-6-17(15)31-19/h2-3,5-6,9-11H,4,7-8,12H2,1H3,(H,23,25,27)
InChIKeyMEVSZBVWGXJNIG-UHFFFAOYSA-N
MW437.48 g/mol
LogP3.39
Rot. Bonds7

About methyl 2-[4-(1,3-benzothiazol-2-yl)butanoyloxymethyl]-4-oxo-3H-quinazoline-7-carboxylate

methyl 2-[4-(1,3-benzothiazol-2-yl)butanoyloxymethyl]-4-oxo-3H-quinazoline-7-carboxylate (PubChem CID 135697646) has the molecular formula C22H19N3O5S and a molecular weight of 437.48 g/mol. Its IUPAC name is methyl 2-[4-(1,3-benzothiazol-2-yl)butanoyloxymethyl]-4-oxo-3H-quinazoline-7-carboxylate.

Molecular Properties

Compound Namemethyl 2-[4-(1,3-benzothiazol-2-yl)butanoyloxymethyl]-4-oxo-3H-quinazoline-7-carboxylate
PubChem CID135697646
Molecular FormulaC22H19N3O5S
Molecular Weight437.48 g/mol
Exact Mass437.10
IUPAC Namemethyl 2-[4-(1,3-benzothiazol-2-yl)butanoyloxymethyl]-4-oxo-3H-quinazoline-7-carboxylate
SMILESCOC(=O)c1ccc2c(=O)[nH]c(COC(=O)CCCc3nc4ccccc4s3)nc2c1
InChIInChI=1S/C22H19N3O5S/c1-29-22(28)13-9-10-14-16(11-13)23-18(25-21(14)27)12-30-20(26)8-4-7-19-24-15-5-2-3-6-17(15)31-19/h2-3,5-6,9-11H,4,7-8,12H2,1H3,(H,23,25,27)
InChIKeyMEVSZBVWGXJNIG-UHFFFAOYSA-N
XLogP3.39
TPSA111.24 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.48
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl 2-[4-(1,3-benzothiazol-2-yl)butanoyloxymethyl]-4-oxo-3H-quinazoline-7-carboxylate with MolForge

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Related Compounds

(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl 4-(1,3-benzothiazol-2-yl)butanoate
CID 135729983
1,3-benzothiazol-2-ylmethyl 3-(4-oxo-3H-quinazolin-2-yl)propanoate
CID 135545643
methyl 2-[3-(4-tert-butylphenyl)propanoyloxymethyl]-4-oxo-3H-quinazoline-7-carboxylate
CID 135814860
methyl 4-[4-(1,3-benzothiazol-2-yl)butanoyloxy]benzoate
CID 8961336
methyl 3-[[2-[4-(1,3-benzothiazol-2-yl)butanoyloxy]acetyl]amino]-4-methylbenzoate
CID 55320459
methyl 5-(1,3-benzothiazol-2-yl)pentanoate
CID 18002644
methyl 2-[(2,3-dimethylbenzoyl)oxymethyl]-4-oxo-3H-quinazoline-7-carboxylate
CID 135549131
[2-(2-benzoylhydrazinyl)-2-oxoethyl] 4-(1,3-benzothiazol-2-yl)butanoate
CID 3881152
(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl 1-(1,3-benzothiazol-2-ylmethyl)cyclohexane-1-carboxylate
CID 135858524
methyl 3-[5-(1,3-benzothiazol-2-yl)pentanoylamino]-4-methylbenzoate
CID 9378208
methyl 2-[(N-methylanilino)methyl]-4-oxo-3H-quinazoline-7-carboxylate
CID 135549207
methyl 4-oxo-2-[(2,4,5-trichlorophenoxy)methyl]-3H-quinazoline-7-carboxylate
CID 135887550

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-(1,3-benzothiazol-2-yl)butanoyloxymethyl]-4-oxo-3H-quinazoline-7-carboxylate?
The IUPAC name of methyl 2-[4-(1,3-benzothiazol-2-yl)butanoyloxymethyl]-4-oxo-3H-quinazoline-7-carboxylate (CID 135697646) is methyl 2-[4-(1,3-benzothiazol-2-yl)butanoyloxymethyl]-4-oxo-3H-quinazoline-7-carboxylate.
What is the SMILES notation for methyl 2-[4-(1,3-benzothiazol-2-yl)butanoyloxymethyl]-4-oxo-3H-quinazoline-7-carboxylate?
The canonical SMILES for methyl 2-[4-(1,3-benzothiazol-2-yl)butanoyloxymethyl]-4-oxo-3H-quinazoline-7-carboxylate is COC(=O)c1ccc2c(=O)[nH]c(COC(=O)CCCc3nc4ccccc4s3)nc2c1.
What is the InChIKey of methyl 2-[4-(1,3-benzothiazol-2-yl)butanoyloxymethyl]-4-oxo-3H-quinazoline-7-carboxylate?
The InChIKey is MEVSZBVWGXJNIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3O5S/c1-29-22(28)13-9-10-14-16(11-13)23-18(25-21(14)27)12-30-20(26)8-4-7-19-24-15-5-2-3-6-17(15)31-19/h2-3,5-6,9-11H,4,7-8,12H2,1H3,(H,23,25,27).
What are the key properties of methyl 2-[4-(1,3-benzothiazol-2-yl)butanoyloxymethyl]-4-oxo-3H-quinazoline-7-carboxylate?
methyl 2-[4-(1,3-benzothiazol-2-yl)butanoyloxymethyl]-4-oxo-3H-quinazoline-7-carboxylate has a molecular weight of 437.48 g/mol, XLogP of 3.39, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-(1,3-benzothiazol-2-yl)butanoyloxymethyl]-4-oxo-3H-quinazoline-7-carboxylate is sourced from PubChem (CID 135697646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).