3-(1,3-benzothiazol-2-ylamino)-4-(2-methoxyphenyl)pyrrole-2,5-dione

C18H13N3O3S — CID 134820949

IUPAC3-(1,3-benzothiazol-2-ylamino)-4-(2-methoxyphenyl)pyrrole-2,5-dione
SMILESCOc1ccccc1C1=C(Nc2nc3ccccc3s2)C(=O)NC1=O
InChIInChI=1S/C18H13N3O3S/c1-24-12-8-4-2-6-10(12)14-15(17(23)21-16(14)22)20-18-19-11-7-3-5-9-13(11)25-18/h2-9H,1H3,(H2,19,20,21,22,23)
InChIKeyDKODQPUAYQCESR-UHFFFAOYSA-N
MW351.39 g/mol
LogP2.78
Rot. Bonds4

About 3-(1,3-benzothiazol-2-ylamino)-4-(2-methoxyphenyl)pyrrole-2,5-dione

3-(1,3-benzothiazol-2-ylamino)-4-(2-methoxyphenyl)pyrrole-2,5-dione (PubChem CID 134820949) has the molecular formula C18H13N3O3S and a molecular weight of 351.39 g/mol. Its IUPAC name is 3-(1,3-benzothiazol-2-ylamino)-4-(2-methoxyphenyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-(1,3-benzothiazol-2-ylamino)-4-(2-methoxyphenyl)pyrrole-2,5-dione
PubChem CID134820949
Molecular FormulaC18H13N3O3S
Molecular Weight351.39 g/mol
Exact Mass351.07
IUPAC Name3-(1,3-benzothiazol-2-ylamino)-4-(2-methoxyphenyl)pyrrole-2,5-dione
SMILESCOc1ccccc1C1=C(Nc2nc3ccccc3s2)C(=O)NC1=O
InChIInChI=1S/C18H13N3O3S/c1-24-12-8-4-2-6-10(12)14-15(17(23)21-16(14)22)20-18-19-11-7-3-5-9-13(11)25-18/h2-9H,1H3,(H2,19,20,21,22,23)
InChIKeyDKODQPUAYQCESR-UHFFFAOYSA-N
XLogP2.78
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.39
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzothiazol-2-ylamino)-4-(2-methoxyphenyl)pyrrole-2,5-dione?
The IUPAC name of 3-(1,3-benzothiazol-2-ylamino)-4-(2-methoxyphenyl)pyrrole-2,5-dione (CID 134820949) is 3-(1,3-benzothiazol-2-ylamino)-4-(2-methoxyphenyl)pyrrole-2,5-dione.
What is the SMILES notation for 3-(1,3-benzothiazol-2-ylamino)-4-(2-methoxyphenyl)pyrrole-2,5-dione?
The canonical SMILES for 3-(1,3-benzothiazol-2-ylamino)-4-(2-methoxyphenyl)pyrrole-2,5-dione is COc1ccccc1C1=C(Nc2nc3ccccc3s2)C(=O)NC1=O.
What is the InChIKey of 3-(1,3-benzothiazol-2-ylamino)-4-(2-methoxyphenyl)pyrrole-2,5-dione?
The InChIKey is DKODQPUAYQCESR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13N3O3S/c1-24-12-8-4-2-6-10(12)14-15(17(23)21-16(14)22)20-18-19-11-7-3-5-9-13(11)25-18/h2-9H,1H3,(H2,19,20,21,22,23).
What are the key properties of 3-(1,3-benzothiazol-2-ylamino)-4-(2-methoxyphenyl)pyrrole-2,5-dione?
3-(1,3-benzothiazol-2-ylamino)-4-(2-methoxyphenyl)pyrrole-2,5-dione has a molecular weight of 351.39 g/mol, XLogP of 2.78, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzothiazol-2-ylamino)-4-(2-methoxyphenyl)pyrrole-2,5-dione is sourced from PubChem (CID 134820949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).