N-[4-(1,3-benzothiazol-2-yl)phenyl]-3-(1,3-dioxoisoindol-2-yl)propanamide

C24H17N3O3S — CID 1262356

IUPACN-[4-(1,3-benzothiazol-2-yl)phenyl]-3-(1,3-dioxoisoindol-2-yl)propanamide
SMILESO=C(CCN1C(=O)c2ccccc2C1=O)Nc1ccc(-c2nc3ccccc3s2)cc1
InChIInChI=1S/C24H17N3O3S/c28-21(13-14-27-23(29)17-5-1-2-6-18(17)24(27)30)25-16-11-9-15(10-12-16)22-26-19-7-3-4-8-20(19)31-22/h1-12H,13-14H2,(H,25,28)
InChIKeyRDEMLLMHGFCOFQ-UHFFFAOYSA-N
MW427.49 g/mol
LogP4.59
Rot. Bonds5

About N-[4-(1,3-benzothiazol-2-yl)phenyl]-3-(1,3-dioxoisoindol-2-yl)propanamide

N-[4-(1,3-benzothiazol-2-yl)phenyl]-3-(1,3-dioxoisoindol-2-yl)propanamide (PubChem CID 1262356) has the molecular formula C24H17N3O3S and a molecular weight of 427.49 g/mol. Its IUPAC name is N-[4-(1,3-benzothiazol-2-yl)phenyl]-3-(1,3-dioxoisoindol-2-yl)propanamide.

Molecular Properties

Compound NameN-[4-(1,3-benzothiazol-2-yl)phenyl]-3-(1,3-dioxoisoindol-2-yl)propanamide
PubChem CID1262356
Molecular FormulaC24H17N3O3S
Molecular Weight427.49 g/mol
Exact Mass427.10
IUPAC NameN-[4-(1,3-benzothiazol-2-yl)phenyl]-3-(1,3-dioxoisoindol-2-yl)propanamide
SMILESO=C(CCN1C(=O)c2ccccc2C1=O)Nc1ccc(-c2nc3ccccc3s2)cc1
InChIInChI=1S/C24H17N3O3S/c28-21(13-14-27-23(29)17-5-1-2-6-18(17)24(27)30)25-16-11-9-15(10-12-16)22-26-19-7-3-4-8-20(19)31-22/h1-12H,13-14H2,(H,25,28)
InChIKeyRDEMLLMHGFCOFQ-UHFFFAOYSA-N
XLogP4.59
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.49
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-(1,3-benzothiazol-2-yl)phenyl]-3-(1,3-dioxoisoindol-2-yl)propanamide?
The IUPAC name of N-[4-(1,3-benzothiazol-2-yl)phenyl]-3-(1,3-dioxoisoindol-2-yl)propanamide (CID 1262356) is N-[4-(1,3-benzothiazol-2-yl)phenyl]-3-(1,3-dioxoisoindol-2-yl)propanamide.
What is the SMILES notation for N-[4-(1,3-benzothiazol-2-yl)phenyl]-3-(1,3-dioxoisoindol-2-yl)propanamide?
The canonical SMILES for N-[4-(1,3-benzothiazol-2-yl)phenyl]-3-(1,3-dioxoisoindol-2-yl)propanamide is O=C(CCN1C(=O)c2ccccc2C1=O)Nc1ccc(-c2nc3ccccc3s2)cc1.
What is the InChIKey of N-[4-(1,3-benzothiazol-2-yl)phenyl]-3-(1,3-dioxoisoindol-2-yl)propanamide?
The InChIKey is RDEMLLMHGFCOFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17N3O3S/c28-21(13-14-27-23(29)17-5-1-2-6-18(17)24(27)30)25-16-11-9-15(10-12-16)22-26-19-7-3-4-8-20(19)31-22/h1-12H,13-14H2,(H,25,28).
What are the key properties of N-[4-(1,3-benzothiazol-2-yl)phenyl]-3-(1,3-dioxoisoindol-2-yl)propanamide?
N-[4-(1,3-benzothiazol-2-yl)phenyl]-3-(1,3-dioxoisoindol-2-yl)propanamide has a molecular weight of 427.49 g/mol, XLogP of 4.59, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(1,3-benzothiazol-2-yl)phenyl]-3-(1,3-dioxoisoindol-2-yl)propanamide is sourced from PubChem (CID 1262356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).