(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl 4-(1,3-benzothiazol-2-yl)butanoate

C20H16ClN3O3S — CID 135729983

IUPAC(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl 4-(1,3-benzothiazol-2-yl)butanoate
SMILESO=C(CCCc1nc2ccccc2s1)OCc1nc2cc(Cl)ccc2c(=O)[nH]1
InChIInChI=1S/C20H16ClN3O3S/c21-12-8-9-13-15(10-12)22-17(24-20(13)26)11-27-19(25)7-3-6-18-23-14-4-1-2-5-16(14)28-18/h1-2,4-5,8-10H,3,6-7,11H2,(H,22,24,26)
InChIKeyUMARFYFOTWPEGW-UHFFFAOYSA-N
MW413.89 g/mol
LogP4.25
Rot. Bonds6

About (7-chloro-4-oxo-3H-quinazolin-2-yl)methyl 4-(1,3-benzothiazol-2-yl)butanoate

(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl 4-(1,3-benzothiazol-2-yl)butanoate (PubChem CID 135729983) has the molecular formula C20H16ClN3O3S and a molecular weight of 413.89 g/mol. Its IUPAC name is (7-chloro-4-oxo-3H-quinazolin-2-yl)methyl 4-(1,3-benzothiazol-2-yl)butanoate.

Molecular Properties

Compound Name(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl 4-(1,3-benzothiazol-2-yl)butanoate
PubChem CID135729983
Molecular FormulaC20H16ClN3O3S
Molecular Weight413.89 g/mol
Exact Mass413.06
IUPAC Name(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl 4-(1,3-benzothiazol-2-yl)butanoate
SMILESO=C(CCCc1nc2ccccc2s1)OCc1nc2cc(Cl)ccc2c(=O)[nH]1
InChIInChI=1S/C20H16ClN3O3S/c21-12-8-9-13-15(10-12)22-17(24-20(13)26)11-27-19(25)7-3-6-18-23-14-4-1-2-5-16(14)28-18/h1-2,4-5,8-10H,3,6-7,11H2,(H,22,24,26)
InChIKeyUMARFYFOTWPEGW-UHFFFAOYSA-N
XLogP4.25
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.89
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 2-[4-(1,3-benzothiazol-2-yl)butanoyloxymethyl]-4-oxo-3H-quinazoline-7-carboxylate
CID 135697646
(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl 1-(1,3-benzothiazol-2-ylmethyl)cyclohexane-1-carboxylate
CID 135858524
1,3-benzothiazol-2-ylmethyl 3-(4-oxo-3H-quinazolin-2-yl)propanoate
CID 135545643
(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl 3-(1,3-dioxoisoindol-2-yl)propanoate
CID 135729992
[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 4-(1,3-benzothiazol-2-yl)butanoate
CID 35695274
(4-oxo-3H-quinazolin-2-yl)methyl 2-(4-chlorophenoxy)acetate
CID 135734857
(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl 2-[(4-chlorobenzoyl)amino]acetate
CID 135729976
(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl 3-hydroxynaphthalene-2-carboxylate
CID 135850152
(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl 1-hydroxynaphthalene-2-carboxylate
CID 135737744
(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl 4,5-dibromothiophene-2-carboxylate
CID 135738012
(4-oxo-3H-quinazolin-2-yl)methyl 2-(5-chloro-2-methoxyphenyl)acetate
CID 135723683
(8-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-(1,3-benzothiazol-2-yl)butanoate
CID 46610387

Frequently Asked Questions

What is the IUPAC name of (7-chloro-4-oxo-3H-quinazolin-2-yl)methyl 4-(1,3-benzothiazol-2-yl)butanoate?
The IUPAC name of (7-chloro-4-oxo-3H-quinazolin-2-yl)methyl 4-(1,3-benzothiazol-2-yl)butanoate (CID 135729983) is (7-chloro-4-oxo-3H-quinazolin-2-yl)methyl 4-(1,3-benzothiazol-2-yl)butanoate.
What is the SMILES notation for (7-chloro-4-oxo-3H-quinazolin-2-yl)methyl 4-(1,3-benzothiazol-2-yl)butanoate?
The canonical SMILES for (7-chloro-4-oxo-3H-quinazolin-2-yl)methyl 4-(1,3-benzothiazol-2-yl)butanoate is O=C(CCCc1nc2ccccc2s1)OCc1nc2cc(Cl)ccc2c(=O)[nH]1.
What is the InChIKey of (7-chloro-4-oxo-3H-quinazolin-2-yl)methyl 4-(1,3-benzothiazol-2-yl)butanoate?
The InChIKey is UMARFYFOTWPEGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClN3O3S/c21-12-8-9-13-15(10-12)22-17(24-20(13)26)11-27-19(25)7-3-6-18-23-14-4-1-2-5-16(14)28-18/h1-2,4-5,8-10H,3,6-7,11H2,(H,22,24,26).
What are the key properties of (7-chloro-4-oxo-3H-quinazolin-2-yl)methyl 4-(1,3-benzothiazol-2-yl)butanoate?
(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl 4-(1,3-benzothiazol-2-yl)butanoate has a molecular weight of 413.89 g/mol, XLogP of 4.25, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7-chloro-4-oxo-3H-quinazolin-2-yl)methyl 4-(1,3-benzothiazol-2-yl)butanoate is sourced from PubChem (CID 135729983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).