2-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-(6-chloro-1,3-benzothiazol-2-yl)acetamide

C21H17ClN4O3S — CID 55605137

IUPAC2-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-(6-chloro-1,3-benzothiazol-2-yl)acetamide
SMILESCC12CCC(=O)N1c1ccccc1C(=O)N2CC(=O)Nc1nc2ccc(Cl)cc2s1
InChIInChI=1S/C21H17ClN4O3S/c1-21-9-8-18(28)26(21)15-5-3-2-4-13(15)19(29)25(21)11-17(27)24-20-23-14-7-6-12(22)10-16(14)30-20/h2-7,10H,8-9,11H2,1H3,(H,23,24,27)
InChIKeyYKXPLNCOPWTAES-UHFFFAOYSA-N
MW440.91 g/mol
LogP3.89
Rot. Bonds3

About 2-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-(6-chloro-1,3-benzothiazol-2-yl)acetamide

2-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-(6-chloro-1,3-benzothiazol-2-yl)acetamide (PubChem CID 55605137) has the molecular formula C21H17ClN4O3S and a molecular weight of 440.91 g/mol. Its IUPAC name is 2-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-(6-chloro-1,3-benzothiazol-2-yl)acetamide.

Molecular Properties

Compound Name2-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-(6-chloro-1,3-benzothiazol-2-yl)acetamide
PubChem CID55605137
Molecular FormulaC21H17ClN4O3S
Molecular Weight440.91 g/mol
Exact Mass440.07
IUPAC Name2-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-(6-chloro-1,3-benzothiazol-2-yl)acetamide
SMILESCC12CCC(=O)N1c1ccccc1C(=O)N2CC(=O)Nc1nc2ccc(Cl)cc2s1
InChIInChI=1S/C21H17ClN4O3S/c1-21-9-8-18(28)26(21)15-5-3-2-4-13(15)19(29)25(21)11-17(27)24-20-23-14-7-6-12(22)10-16(14)30-20/h2-7,10H,8-9,11H2,1H3,(H,23,24,27)
InChIKeyYKXPLNCOPWTAES-UHFFFAOYSA-N
XLogP3.89
TPSA82.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.91
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-(1-ethylbenzimidazol-2-yl)acetamide
CID 42956849
2-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-(2,4-dimethylphenyl)acetamide
CID 55584564
2-[(3aS)-3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl]acetic acid
CID 28819151
4-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-(2,4-dichlorophenyl)butanamide
CID 55604725
N'-[2-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)acetyl]pyridine-2-carbohydrazide
CID 55578331
2-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]acetamide
CID 56561342
N-(6-chloro-1,3-benzothiazol-2-yl)-2-(2,5-dioxoimidazolidin-1-yl)acetamide
CID 110686818
N-(6-chloro-1,3-benzothiazol-2-yl)-3-(1,3-dioxo-4H-isoquinolin-2-yl)propanamide
CID 9192706
N-(6-chloro-1,3-benzothiazol-2-yl)-4-(1,3-dioxoisoindol-2-yl)butanamide
CID 7719954
2-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-(cyclohexylmethyl)acetamide
CID 75414434
2-[(3aR)-3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl]-N-[4-(diethylsulfamoyl)phenyl]acetamide
CID 38687275
2-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-(furan-2-ylmethyl)acetamide
CID 55578333

Frequently Asked Questions

What is the IUPAC name of 2-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-(6-chloro-1,3-benzothiazol-2-yl)acetamide?
The IUPAC name of 2-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-(6-chloro-1,3-benzothiazol-2-yl)acetamide (CID 55605137) is 2-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-(6-chloro-1,3-benzothiazol-2-yl)acetamide.
What is the SMILES notation for 2-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-(6-chloro-1,3-benzothiazol-2-yl)acetamide?
The canonical SMILES for 2-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-(6-chloro-1,3-benzothiazol-2-yl)acetamide is CC12CCC(=O)N1c1ccccc1C(=O)N2CC(=O)Nc1nc2ccc(Cl)cc2s1.
What is the InChIKey of 2-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-(6-chloro-1,3-benzothiazol-2-yl)acetamide?
The InChIKey is YKXPLNCOPWTAES-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClN4O3S/c1-21-9-8-18(28)26(21)15-5-3-2-4-13(15)19(29)25(21)11-17(27)24-20-23-14-7-6-12(22)10-16(14)30-20/h2-7,10H,8-9,11H2,1H3,(H,23,24,27).
What are the key properties of 2-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-(6-chloro-1,3-benzothiazol-2-yl)acetamide?
2-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-(6-chloro-1,3-benzothiazol-2-yl)acetamide has a molecular weight of 440.91 g/mol, XLogP of 3.89, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-(6-chloro-1,3-benzothiazol-2-yl)acetamide is sourced from PubChem (CID 55605137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).