(3Z)-1-benzyl-3-[[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]imino]indol-2-one

C23H15ClN4OS — CID 54613312

IUPAC(3Z)-1-benzyl-3-[[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]imino]indol-2-one
SMILESO=C1/C(=N\c2nnc(-c3ccc(Cl)cc3)s2)c2ccccc2N1Cc1ccccc1
InChIInChI=1S/C23H15ClN4OS/c24-17-12-10-16(11-13-17)21-26-27-23(30-21)25-20-18-8-4-5-9-19(18)28(22(20)29)14-15-6-2-1-3-7-15/h1-13H,14H2/b25-20-
InChIKeyOGIZMIJXAQNWCA-QQTULTPQSA-N
MW430.92 g/mol
LogP5.53
Rot. Bonds4

About (3Z)-1-benzyl-3-[[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]imino]indol-2-one

(3Z)-1-benzyl-3-[[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]imino]indol-2-one (PubChem CID 54613312) has the molecular formula C23H15ClN4OS and a molecular weight of 430.92 g/mol. Its IUPAC name is (3Z)-1-benzyl-3-[[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]imino]indol-2-one.

Molecular Properties

Compound Name(3Z)-1-benzyl-3-[[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]imino]indol-2-one
PubChem CID54613312
Molecular FormulaC23H15ClN4OS
Molecular Weight430.92 g/mol
Exact Mass430.07
IUPAC Name(3Z)-1-benzyl-3-[[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]imino]indol-2-one
SMILESO=C1/C(=N\c2nnc(-c3ccc(Cl)cc3)s2)c2ccccc2N1Cc1ccccc1
InChIInChI=1S/C23H15ClN4OS/c24-17-12-10-16(11-13-17)21-26-27-23(30-21)25-20-18-8-4-5-9-19(18)28(22(20)29)14-15-6-2-1-3-7-15/h1-13H,14H2/b25-20-
InChIKeyOGIZMIJXAQNWCA-QQTULTPQSA-N
XLogP5.53
TPSA58.45 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.92
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 (3Z)-1-benzyl-3-[[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]imino]indol-2-one?
The IUPAC name of (3Z)-1-benzyl-3-[[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]imino]indol-2-one (CID 54613312) is (3Z)-1-benzyl-3-[[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]imino]indol-2-one.
What is the SMILES notation for (3Z)-1-benzyl-3-[[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]imino]indol-2-one?
The canonical SMILES for (3Z)-1-benzyl-3-[[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]imino]indol-2-one is O=C1/C(=N\c2nnc(-c3ccc(Cl)cc3)s2)c2ccccc2N1Cc1ccccc1.
What is the InChIKey of (3Z)-1-benzyl-3-[[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]imino]indol-2-one?
The InChIKey is OGIZMIJXAQNWCA-QQTULTPQSA-N. The full InChI is InChI=1S/C23H15ClN4OS/c24-17-12-10-16(11-13-17)21-26-27-23(30-21)25-20-18-8-4-5-9-19(18)28(22(20)29)14-15-6-2-1-3-7-15/h1-13H,14H2/b25-20-.
What are the key properties of (3Z)-1-benzyl-3-[[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]imino]indol-2-one?
(3Z)-1-benzyl-3-[[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]imino]indol-2-one has a molecular weight of 430.92 g/mol, XLogP of 5.53, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-1-benzyl-3-[[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]imino]indol-2-one is sourced from PubChem (CID 54613312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).