N-(6-chloro-1,3-benzothiazol-2-yl)-3-(1,3-dioxo-4H-isoquinolin-2-yl)propanamide

C19H14ClN3O3S — CID 9192706

IUPACN-(6-chloro-1,3-benzothiazol-2-yl)-3-(1,3-dioxo-4H-isoquinolin-2-yl)propanamide
SMILESO=C(CCN1C(=O)Cc2ccccc2C1=O)Nc1nc2ccc(Cl)cc2s1
InChIInChI=1S/C19H14ClN3O3S/c20-12-5-6-14-15(10-12)27-19(21-14)22-16(24)7-8-23-17(25)9-11-3-1-2-4-13(11)18(23)26/h1-6,10H,7-9H2,(H,21,22,24)
InChIKeyJNTFKGZMBXQLGE-UHFFFAOYSA-N
MW399.86 g/mol
LogP3.50
Rot. Bonds4

About N-(6-chloro-1,3-benzothiazol-2-yl)-3-(1,3-dioxo-4H-isoquinolin-2-yl)propanamide

N-(6-chloro-1,3-benzothiazol-2-yl)-3-(1,3-dioxo-4H-isoquinolin-2-yl)propanamide (PubChem CID 9192706) has the molecular formula C19H14ClN3O3S and a molecular weight of 399.86 g/mol. Its IUPAC name is N-(6-chloro-1,3-benzothiazol-2-yl)-3-(1,3-dioxo-4H-isoquinolin-2-yl)propanamide.

Molecular Properties

Compound NameN-(6-chloro-1,3-benzothiazol-2-yl)-3-(1,3-dioxo-4H-isoquinolin-2-yl)propanamide
PubChem CID9192706
Molecular FormulaC19H14ClN3O3S
Molecular Weight399.86 g/mol
Exact Mass399.04
IUPAC NameN-(6-chloro-1,3-benzothiazol-2-yl)-3-(1,3-dioxo-4H-isoquinolin-2-yl)propanamide
SMILESO=C(CCN1C(=O)Cc2ccccc2C1=O)Nc1nc2ccc(Cl)cc2s1
InChIInChI=1S/C19H14ClN3O3S/c20-12-5-6-14-15(10-12)27-19(21-14)22-16(24)7-8-23-17(25)9-11-3-1-2-4-13(11)18(23)26/h1-6,10H,7-9H2,(H,21,22,24)
InChIKeyJNTFKGZMBXQLGE-UHFFFAOYSA-N
XLogP3.50
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.86
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

N-(6-chloro-1,3-benzothiazol-2-yl)-4-(1,3-dioxoisoindol-2-yl)butanamide
CID 7719954
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)-4-oxo-4-phenylbutanamide
CID 71454867
N-(2-chlorophenyl)-3-(1,3-dioxo-4H-isoquinolin-2-yl)propanamide
CID 9032090
N-(6-chloro-1,3-benzothiazol-2-yl)-3-morpholin-4-ylpropanamide
CID 110688525
6-[(6-chloro-1,3-benzothiazol-2-yl)amino]-6-oxohexanoic acid
CID 43529458
N-(6-butoxy-1,3-benzothiazol-2-yl)-3-(1,3-dioxoisoindol-2-yl)propanamide
CID 19219051
3-(2,5-dioxopyrrolidin-1-yl)-N-(6-methyl-1,3-benzothiazol-2-yl)propanamide
CID 18126296
N-(1,3-benzothiazol-2-yl)-3-(5-methyl-1,3-dioxoisoindol-2-yl)propanamide
CID 30446398
N-(6-chloro-1,3-benzothiazol-2-yl)-3-(2-chlorophenoxy)propanamide
CID 108802384
2-tert-butylsulfanyl-N-(6-chloro-1,3-benzothiazol-2-yl)acetamide
CID 112794492
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

Frequently Asked Questions

What is the IUPAC name of N-(6-chloro-1,3-benzothiazol-2-yl)-3-(1,3-dioxo-4H-isoquinolin-2-yl)propanamide?
The IUPAC name of N-(6-chloro-1,3-benzothiazol-2-yl)-3-(1,3-dioxo-4H-isoquinolin-2-yl)propanamide (CID 9192706) is N-(6-chloro-1,3-benzothiazol-2-yl)-3-(1,3-dioxo-4H-isoquinolin-2-yl)propanamide.
What is the SMILES notation for N-(6-chloro-1,3-benzothiazol-2-yl)-3-(1,3-dioxo-4H-isoquinolin-2-yl)propanamide?
The canonical SMILES for N-(6-chloro-1,3-benzothiazol-2-yl)-3-(1,3-dioxo-4H-isoquinolin-2-yl)propanamide is O=C(CCN1C(=O)Cc2ccccc2C1=O)Nc1nc2ccc(Cl)cc2s1.
What is the InChIKey of N-(6-chloro-1,3-benzothiazol-2-yl)-3-(1,3-dioxo-4H-isoquinolin-2-yl)propanamide?
The InChIKey is JNTFKGZMBXQLGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14ClN3O3S/c20-12-5-6-14-15(10-12)27-19(21-14)22-16(24)7-8-23-17(25)9-11-3-1-2-4-13(11)18(23)26/h1-6,10H,7-9H2,(H,21,22,24).
What are the key properties of N-(6-chloro-1,3-benzothiazol-2-yl)-3-(1,3-dioxo-4H-isoquinolin-2-yl)propanamide?
N-(6-chloro-1,3-benzothiazol-2-yl)-3-(1,3-dioxo-4H-isoquinolin-2-yl)propanamide has a molecular weight of 399.86 g/mol, XLogP of 3.50, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-chloro-1,3-benzothiazol-2-yl)-3-(1,3-dioxo-4H-isoquinolin-2-yl)propanamide is sourced from PubChem (CID 9192706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).