N-(1,3-benzothiazol-2-yl)-2-[3-(3-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide

C24H18N4O3S2 — CID 2379857

IUPACN-(1,3-benzothiazol-2-yl)-2-[3-(3-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
SMILESCOc1cccc(-n2c(SCC(=O)Nc3nc4ccccc4s3)nc3ccccc3c2=O)c1
InChIInChI=1S/C24H18N4O3S2/c1-31-16-8-6-7-15(13-16)28-22(30)17-9-2-3-10-18(17)26-24(28)32-14-21(29)27-23-25-19-11-4-5-12-20(19)33-23/h2-13H,14H2,1H3,(H,25,27,29)
InChIKeyGPAPKQXGZUFREB-UHFFFAOYSA-N
MW474.57 g/mol
LogP4.73
Rot. Bonds6

About N-(1,3-benzothiazol-2-yl)-2-[3-(3-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide

N-(1,3-benzothiazol-2-yl)-2-[3-(3-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide (PubChem CID 2379857) has the molecular formula C24H18N4O3S2 and a molecular weight of 474.57 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-yl)-2-[3-(3-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-(1,3-benzothiazol-2-yl)-2-[3-(3-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
PubChem CID2379857
Molecular FormulaC24H18N4O3S2
Molecular Weight474.57 g/mol
Exact Mass474.08
IUPAC NameN-(1,3-benzothiazol-2-yl)-2-[3-(3-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
SMILESCOc1cccc(-n2c(SCC(=O)Nc3nc4ccccc4s3)nc3ccccc3c2=O)c1
InChIInChI=1S/C24H18N4O3S2/c1-31-16-8-6-7-15(13-16)28-22(30)17-9-2-3-10-18(17)26-24(28)32-14-21(29)27-23-25-19-11-4-5-12-20(19)33-23/h2-13H,14H2,1H3,(H,25,27,29)
InChIKeyGPAPKQXGZUFREB-UHFFFAOYSA-N
XLogP4.73
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.57
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-yl)-2-[3-(3-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide?
The IUPAC name of N-(1,3-benzothiazol-2-yl)-2-[3-(3-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide (CID 2379857) is N-(1,3-benzothiazol-2-yl)-2-[3-(3-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide.
What is the SMILES notation for N-(1,3-benzothiazol-2-yl)-2-[3-(3-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide?
The canonical SMILES for N-(1,3-benzothiazol-2-yl)-2-[3-(3-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide is COc1cccc(-n2c(SCC(=O)Nc3nc4ccccc4s3)nc3ccccc3c2=O)c1.
What is the InChIKey of N-(1,3-benzothiazol-2-yl)-2-[3-(3-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide?
The InChIKey is GPAPKQXGZUFREB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18N4O3S2/c1-31-16-8-6-7-15(13-16)28-22(30)17-9-2-3-10-18(17)26-24(28)32-14-21(29)27-23-25-19-11-4-5-12-20(19)33-23/h2-13H,14H2,1H3,(H,25,27,29).
What are the key properties of N-(1,3-benzothiazol-2-yl)-2-[3-(3-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide?
N-(1,3-benzothiazol-2-yl)-2-[3-(3-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide has a molecular weight of 474.57 g/mol, XLogP of 4.73, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzothiazol-2-yl)-2-[3-(3-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide is sourced from PubChem (CID 2379857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).