3-[(E)-[5-methyl-5-(5-methylthiophen-2-yl)-1,3,4-oxadiazolidin-2-ylidene]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one

C23H21N5O2S — CID 142552840

IUPAC3-[(E)-[5-methyl-5-(5-methylthiophen-2-yl)-1,3,4-oxadiazolidin-2-ylidene]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
SMILESCc1ccc(C2(C)NN/C(=N\C3N=C(c4ccccc4)c4ccccc4NC3=O)O2)s1
InChIInChI=1S/C23H21N5O2S/c1-14-12-13-18(31-14)23(2)28-27-22(30-23)26-20-21(29)24-17-11-7-6-10-16(17)19(25-20)15-8-4-3-5-9-15/h3-13,20,28H,1-2H3,(H,24,29)(H,26,27)
InChIKeyQWJGFYXUXOCLEC-UHFFFAOYSA-N
MW431.52 g/mol
LogP3.53
Rot. Bonds3

About 3-[(E)-[5-methyl-5-(5-methylthiophen-2-yl)-1,3,4-oxadiazolidin-2-ylidene]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one

3-[(E)-[5-methyl-5-(5-methylthiophen-2-yl)-1,3,4-oxadiazolidin-2-ylidene]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one (PubChem CID 142552840) has the molecular formula C23H21N5O2S and a molecular weight of 431.52 g/mol. Its IUPAC name is 3-[(E)-[5-methyl-5-(5-methylthiophen-2-yl)-1,3,4-oxadiazolidin-2-ylidene]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one.

Molecular Properties

Compound Name3-[(E)-[5-methyl-5-(5-methylthiophen-2-yl)-1,3,4-oxadiazolidin-2-ylidene]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
PubChem CID142552840
Molecular FormulaC23H21N5O2S
Molecular Weight431.52 g/mol
Exact Mass431.14
IUPAC Name3-[(E)-[5-methyl-5-(5-methylthiophen-2-yl)-1,3,4-oxadiazolidin-2-ylidene]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
SMILESCc1ccc(C2(C)NN/C(=N\C3N=C(c4ccccc4)c4ccccc4NC3=O)O2)s1
InChIInChI=1S/C23H21N5O2S/c1-14-12-13-18(31-14)23(2)28-27-22(30-23)26-20-21(29)24-17-11-7-6-10-16(17)19(25-20)15-8-4-3-5-9-15/h3-13,20,28H,1-2H3,(H,24,29)(H,26,27)
InChIKeyQWJGFYXUXOCLEC-UHFFFAOYSA-N
XLogP3.53
TPSA87.11 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.52
LogP ≤ 53.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(E)-[5-methyl-5-(5-methylthiophen-2-yl)-1,3,4-oxadiazolidin-2-ylidene]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one?
The IUPAC name of 3-[(E)-[5-methyl-5-(5-methylthiophen-2-yl)-1,3,4-oxadiazolidin-2-ylidene]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one (CID 142552840) is 3-[(E)-[5-methyl-5-(5-methylthiophen-2-yl)-1,3,4-oxadiazolidin-2-ylidene]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one.
What is the SMILES notation for 3-[(E)-[5-methyl-5-(5-methylthiophen-2-yl)-1,3,4-oxadiazolidin-2-ylidene]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one?
The canonical SMILES for 3-[(E)-[5-methyl-5-(5-methylthiophen-2-yl)-1,3,4-oxadiazolidin-2-ylidene]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one is Cc1ccc(C2(C)NN/C(=N\C3N=C(c4ccccc4)c4ccccc4NC3=O)O2)s1.
What is the InChIKey of 3-[(E)-[5-methyl-5-(5-methylthiophen-2-yl)-1,3,4-oxadiazolidin-2-ylidene]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one?
The InChIKey is QWJGFYXUXOCLEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N5O2S/c1-14-12-13-18(31-14)23(2)28-27-22(30-23)26-20-21(29)24-17-11-7-6-10-16(17)19(25-20)15-8-4-3-5-9-15/h3-13,20,28H,1-2H3,(H,24,29)(H,26,27).
What are the key properties of 3-[(E)-[5-methyl-5-(5-methylthiophen-2-yl)-1,3,4-oxadiazolidin-2-ylidene]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one?
3-[(E)-[5-methyl-5-(5-methylthiophen-2-yl)-1,3,4-oxadiazolidin-2-ylidene]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one has a molecular weight of 431.52 g/mol, XLogP of 3.53, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-[5-methyl-5-(5-methylthiophen-2-yl)-1,3,4-oxadiazolidin-2-ylidene]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one is sourced from PubChem (CID 142552840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).