3-[(Z)-(5-chloro-2-oxo-1H-indol-3-ylidene)amino]-2-methylsulfanylquinazolin-4-one

C17H11ClN4O2S — CID 135501670

IUPAC3-[(Z)-(5-chloro-2-oxo-1H-indol-3-ylidene)amino]-2-methylsulfanylquinazolin-4-one
SMILESCSc1nc2ccccc2c(=O)n1/N=C1\C(=O)Nc2ccc(Cl)cc21
InChIInChI=1S/C17H11ClN4O2S/c1-25-17-20-12-5-3-2-4-10(12)16(24)22(17)21-14-11-8-9(18)6-7-13(11)19-15(14)23/h2-8H,1H3,(H,19,21,23)
InChIKeyIPZVNSKVFAZYET-UHFFFAOYSA-N
MW370.82 g/mol
LogP2.98
Rot. Bonds2

About 3-[(Z)-(5-chloro-2-oxo-1H-indol-3-ylidene)amino]-2-methylsulfanylquinazolin-4-one

3-[(Z)-(5-chloro-2-oxo-1H-indol-3-ylidene)amino]-2-methylsulfanylquinazolin-4-one (PubChem CID 135501670) has the molecular formula C17H11ClN4O2S and a molecular weight of 370.82 g/mol. Its IUPAC name is 3-[(Z)-(5-chloro-2-oxo-1H-indol-3-ylidene)amino]-2-methylsulfanylquinazolin-4-one.

Molecular Properties

Compound Name3-[(Z)-(5-chloro-2-oxo-1H-indol-3-ylidene)amino]-2-methylsulfanylquinazolin-4-one
PubChem CID135501670
Molecular FormulaC17H11ClN4O2S
Molecular Weight370.82 g/mol
Exact Mass370.03
IUPAC Name3-[(Z)-(5-chloro-2-oxo-1H-indol-3-ylidene)amino]-2-methylsulfanylquinazolin-4-one
SMILESCSc1nc2ccccc2c(=O)n1/N=C1\C(=O)Nc2ccc(Cl)cc21
InChIInChI=1S/C17H11ClN4O2S/c1-25-17-20-12-5-3-2-4-10(12)16(24)22(17)21-14-11-8-9(18)6-7-13(11)19-15(14)23/h2-8H,1H3,(H,19,21,23)
InChIKeyIPZVNSKVFAZYET-UHFFFAOYSA-N
XLogP2.98
TPSA76.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.82
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_isatin(189)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(Z)-(5-chloro-2-oxo-1H-indol-3-ylidene)amino]-2-methylsulfanylquinazolin-4-one?
The IUPAC name of 3-[(Z)-(5-chloro-2-oxo-1H-indol-3-ylidene)amino]-2-methylsulfanylquinazolin-4-one (CID 135501670) is 3-[(Z)-(5-chloro-2-oxo-1H-indol-3-ylidene)amino]-2-methylsulfanylquinazolin-4-one.
What is the SMILES notation for 3-[(Z)-(5-chloro-2-oxo-1H-indol-3-ylidene)amino]-2-methylsulfanylquinazolin-4-one?
The canonical SMILES for 3-[(Z)-(5-chloro-2-oxo-1H-indol-3-ylidene)amino]-2-methylsulfanylquinazolin-4-one is CSc1nc2ccccc2c(=O)n1/N=C1\C(=O)Nc2ccc(Cl)cc21.
What is the InChIKey of 3-[(Z)-(5-chloro-2-oxo-1H-indol-3-ylidene)amino]-2-methylsulfanylquinazolin-4-one?
The InChIKey is IPZVNSKVFAZYET-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11ClN4O2S/c1-25-17-20-12-5-3-2-4-10(12)16(24)22(17)21-14-11-8-9(18)6-7-13(11)19-15(14)23/h2-8H,1H3,(H,19,21,23).
What are the key properties of 3-[(Z)-(5-chloro-2-oxo-1H-indol-3-ylidene)amino]-2-methylsulfanylquinazolin-4-one?
3-[(Z)-(5-chloro-2-oxo-1H-indol-3-ylidene)amino]-2-methylsulfanylquinazolin-4-one has a molecular weight of 370.82 g/mol, XLogP of 2.98, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(Z)-(5-chloro-2-oxo-1H-indol-3-ylidene)amino]-2-methylsulfanylquinazolin-4-one is sourced from PubChem (CID 135501670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).