N-(6-chloro-1,3-benzothiazol-2-yl)-4-(1,3-dioxoisoindol-2-yl)butanamide

C19H14ClN3O3S — CID 7719954

IUPACN-(6-chloro-1,3-benzothiazol-2-yl)-4-(1,3-dioxoisoindol-2-yl)butanamide
SMILESO=C(CCCN1C(=O)c2ccccc2C1=O)Nc1nc2ccc(Cl)cc2s1
InChIInChI=1S/C19H14ClN3O3S/c20-11-7-8-14-15(10-11)27-19(21-14)22-16(24)6-3-9-23-17(25)12-4-1-2-5-13(12)18(23)26/h1-2,4-5,7-8,10H,3,6,9H2,(H,21,22,24)
InChIKeyWBPNLCANUKCVGF-UHFFFAOYSA-N
MW399.86 g/mol
LogP3.96
Rot. Bonds5

About N-(6-chloro-1,3-benzothiazol-2-yl)-4-(1,3-dioxoisoindol-2-yl)butanamide

N-(6-chloro-1,3-benzothiazol-2-yl)-4-(1,3-dioxoisoindol-2-yl)butanamide (PubChem CID 7719954) 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)-4-(1,3-dioxoisoindol-2-yl)butanamide.

Molecular Properties

Compound NameN-(6-chloro-1,3-benzothiazol-2-yl)-4-(1,3-dioxoisoindol-2-yl)butanamide
PubChem CID7719954
Molecular FormulaC19H14ClN3O3S
Molecular Weight399.86 g/mol
Exact Mass399.04
IUPAC NameN-(6-chloro-1,3-benzothiazol-2-yl)-4-(1,3-dioxoisoindol-2-yl)butanamide
SMILESO=C(CCCN1C(=O)c2ccccc2C1=O)Nc1nc2ccc(Cl)cc2s1
InChIInChI=1S/C19H14ClN3O3S/c20-11-7-8-14-15(10-11)27-19(21-14)22-16(24)6-3-9-23-17(25)12-4-1-2-5-13(12)18(23)26/h1-2,4-5,7-8,10H,3,6,9H2,(H,21,22,24)
InChIKeyWBPNLCANUKCVGF-UHFFFAOYSA-N
XLogP3.96
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.86
LogP ≤ 53.96
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)-3-(1,3-dioxo-4H-isoquinolin-2-yl)propanamide
CID 9192706
4-(1,3-dioxoisoindol-2-yl)-N-(6-ethoxy-1,3-benzothiazol-2-yl)butanamide
CID 2677097
4-(1,3-dioxoisoindol-2-yl)-N-(6-pyrrolidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)butanamide
CID 2138961
4-(1,3-dioxoisoindol-2-yl)-N-[6-(morpholin-4-ylmethyl)-1,3-benzothiazol-2-yl]butanamide
CID 108763424
6-[(6-chloro-1,3-benzothiazol-2-yl)amino]-6-oxohexanoic acid
CID 43529458
N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-4-(1,3-dioxoisoindol-2-yl)butanamide
CID 4791353
N-[4-(3-chlorophenyl)-5-methyl-1,3-thiazol-2-yl]-4-(1,3-dioxoisoindol-2-yl)butanamide
CID 19197386
N-(6-butoxy-1,3-benzothiazol-2-yl)-3-(1,3-dioxoisoindol-2-yl)propanamide
CID 19219051
N-(6-chloro-1,3-benzothiazol-2-yl)-4-oxo-4-phenylbutanamide
CID 71454867
N-(6-chloro-1,3-benzothiazol-2-yl)-4-(4-chlorophenoxy)butanamide
CID 108761864
N-[4-(5-chlorothiophen-2-yl)-1,3-thiazol-2-yl]-4-(1,3-dioxoisoindol-2-yl)butanamide
CID 35721990
N-(6-chloro-1,3-benzothiazol-2-yl)-4-(4-methylphenoxy)butanamide
CID 108761854

Frequently Asked Questions

What is the IUPAC name of N-(6-chloro-1,3-benzothiazol-2-yl)-4-(1,3-dioxoisoindol-2-yl)butanamide?
The IUPAC name of N-(6-chloro-1,3-benzothiazol-2-yl)-4-(1,3-dioxoisoindol-2-yl)butanamide (CID 7719954) is N-(6-chloro-1,3-benzothiazol-2-yl)-4-(1,3-dioxoisoindol-2-yl)butanamide.
What is the SMILES notation for N-(6-chloro-1,3-benzothiazol-2-yl)-4-(1,3-dioxoisoindol-2-yl)butanamide?
The canonical SMILES for N-(6-chloro-1,3-benzothiazol-2-yl)-4-(1,3-dioxoisoindol-2-yl)butanamide is O=C(CCCN1C(=O)c2ccccc2C1=O)Nc1nc2ccc(Cl)cc2s1.
What is the InChIKey of N-(6-chloro-1,3-benzothiazol-2-yl)-4-(1,3-dioxoisoindol-2-yl)butanamide?
The InChIKey is WBPNLCANUKCVGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14ClN3O3S/c20-11-7-8-14-15(10-11)27-19(21-14)22-16(24)6-3-9-23-17(25)12-4-1-2-5-13(12)18(23)26/h1-2,4-5,7-8,10H,3,6,9H2,(H,21,22,24).
What are the key properties of N-(6-chloro-1,3-benzothiazol-2-yl)-4-(1,3-dioxoisoindol-2-yl)butanamide?
N-(6-chloro-1,3-benzothiazol-2-yl)-4-(1,3-dioxoisoindol-2-yl)butanamide has a molecular weight of 399.86 g/mol, XLogP of 3.96, 5 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)-4-(1,3-dioxoisoindol-2-yl)butanamide is sourced from PubChem (CID 7719954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).