4-(3H-1,3-benzothiazol-2-ylidene)-1-[4-(dimethylamino)phenyl]-5-iminopyrrolidin-2-one

C19H18N4OS — CID 135449829

IUPAC4-(3H-1,3-benzothiazol-2-ylidene)-1-[4-(dimethylamino)phenyl]-5-iminopyrrolidin-2-one
SMILES[H]/N=C1/C(=C2Nc3ccccc3S2)CC(=O)N1c1ccc(N(C)C)cc1
InChIInChI=1S/C19H18N4OS/c1-22(2)12-7-9-13(10-8-12)23-17(24)11-14(18(23)20)19-21-15-5-3-4-6-16(15)25-19/h3-10,20-21H,11H2,1-2H3/b19-14?,20-18-
InChIKeyGVDLCKYVGDJYCB-YVFXQWGISA-N
MW350.45 g/mol
LogP3.90
Rot. Bonds2

About 4-(3H-1,3-benzothiazol-2-ylidene)-1-[4-(dimethylamino)phenyl]-5-iminopyrrolidin-2-one

4-(3H-1,3-benzothiazol-2-ylidene)-1-[4-(dimethylamino)phenyl]-5-iminopyrrolidin-2-one (PubChem CID 135449829) has the molecular formula C19H18N4OS and a molecular weight of 350.45 g/mol. Its IUPAC name is 4-(3H-1,3-benzothiazol-2-ylidene)-1-[4-(dimethylamino)phenyl]-5-iminopyrrolidin-2-one.

Molecular Properties

Compound Name4-(3H-1,3-benzothiazol-2-ylidene)-1-[4-(dimethylamino)phenyl]-5-iminopyrrolidin-2-one
PubChem CID135449829
Molecular FormulaC19H18N4OS
Molecular Weight350.45 g/mol
Exact Mass350.12
IUPAC Name4-(3H-1,3-benzothiazol-2-ylidene)-1-[4-(dimethylamino)phenyl]-5-iminopyrrolidin-2-one
SMILES[H]/N=C1/C(=C2Nc3ccccc3S2)CC(=O)N1c1ccc(N(C)C)cc1
InChIInChI=1S/C19H18N4OS/c1-22(2)12-7-9-13(10-8-12)23-17(24)11-14(18(23)20)19-21-15-5-3-4-6-16(15)25-19/h3-10,20-21H,11H2,1-2H3/b19-14?,20-18-
InChIKeyGVDLCKYVGDJYCB-YVFXQWGISA-N
XLogP3.90
TPSA59.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.45
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(3H-1,3-benzothiazol-2-ylidene)-1-[4-(dimethylamino)phenyl]-5-iminopyrrolidin-2-one?
The IUPAC name of 4-(3H-1,3-benzothiazol-2-ylidene)-1-[4-(dimethylamino)phenyl]-5-iminopyrrolidin-2-one (CID 135449829) is 4-(3H-1,3-benzothiazol-2-ylidene)-1-[4-(dimethylamino)phenyl]-5-iminopyrrolidin-2-one.
What is the SMILES notation for 4-(3H-1,3-benzothiazol-2-ylidene)-1-[4-(dimethylamino)phenyl]-5-iminopyrrolidin-2-one?
The canonical SMILES for 4-(3H-1,3-benzothiazol-2-ylidene)-1-[4-(dimethylamino)phenyl]-5-iminopyrrolidin-2-one is [H]/N=C1/C(=C2Nc3ccccc3S2)CC(=O)N1c1ccc(N(C)C)cc1.
What is the InChIKey of 4-(3H-1,3-benzothiazol-2-ylidene)-1-[4-(dimethylamino)phenyl]-5-iminopyrrolidin-2-one?
The InChIKey is GVDLCKYVGDJYCB-YVFXQWGISA-N. The full InChI is InChI=1S/C19H18N4OS/c1-22(2)12-7-9-13(10-8-12)23-17(24)11-14(18(23)20)19-21-15-5-3-4-6-16(15)25-19/h3-10,20-21H,11H2,1-2H3/b19-14?,20-18-.
What are the key properties of 4-(3H-1,3-benzothiazol-2-ylidene)-1-[4-(dimethylamino)phenyl]-5-iminopyrrolidin-2-one?
4-(3H-1,3-benzothiazol-2-ylidene)-1-[4-(dimethylamino)phenyl]-5-iminopyrrolidin-2-one has a molecular weight of 350.45 g/mol, XLogP of 3.90, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3H-1,3-benzothiazol-2-ylidene)-1-[4-(dimethylamino)phenyl]-5-iminopyrrolidin-2-one is sourced from PubChem (CID 135449829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).