2-methylsulfanyl-3-[(E)-(2-oxo-1H-indol-3-ylidene)amino]quinazolin-4-one

C17H12N4O2S — CID 135404753

IUPAC2-methylsulfanyl-3-[(E)-(2-oxo-1H-indol-3-ylidene)amino]quinazolin-4-one
SMILESCSc1nc2ccccc2c(=O)n1/N=C1/C(=O)Nc2ccccc21
InChIInChI=1S/C17H12N4O2S/c1-24-17-19-13-9-5-3-7-11(13)16(23)21(17)20-14-10-6-2-4-8-12(10)18-15(14)22/h2-9H,1H3,(H,18,20,22)
InChIKeyTXRPNAMOSJVNPN-UHFFFAOYSA-N
MW336.38 g/mol
LogP2.32
Rot. Bonds2

About 2-methylsulfanyl-3-[(E)-(2-oxo-1H-indol-3-ylidene)amino]quinazolin-4-one

2-methylsulfanyl-3-[(E)-(2-oxo-1H-indol-3-ylidene)amino]quinazolin-4-one (PubChem CID 135404753) has the molecular formula C17H12N4O2S and a molecular weight of 336.38 g/mol. Its IUPAC name is 2-methylsulfanyl-3-[(E)-(2-oxo-1H-indol-3-ylidene)amino]quinazolin-4-one.

Molecular Properties

Compound Name2-methylsulfanyl-3-[(E)-(2-oxo-1H-indol-3-ylidene)amino]quinazolin-4-one
PubChem CID135404753
Molecular FormulaC17H12N4O2S
Molecular Weight336.38 g/mol
Exact Mass336.07
IUPAC Name2-methylsulfanyl-3-[(E)-(2-oxo-1H-indol-3-ylidene)amino]quinazolin-4-one
SMILESCSc1nc2ccccc2c(=O)n1/N=C1/C(=O)Nc2ccccc21
InChIInChI=1S/C17H12N4O2S/c1-24-17-19-13-9-5-3-7-11(13)16(23)21(17)20-14-10-6-2-4-8-12(10)18-15(14)22/h2-9H,1H3,(H,18,20,22)
InChIKeyTXRPNAMOSJVNPN-UHFFFAOYSA-N
XLogP2.32
TPSA76.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.38
LogP ≤ 52.32
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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Related Compounds

2-methylsulfanyl-3-[(E)-[(E)-3-phenylprop-2-enylidene]amino]quinazolin-4-one
CID 10903336
2-[(2-oxo-1H-indol-3-ylidene)amino]isoindole-1,3-dione
CID 135484693
3-[2-[(2-oxo-1H-indol-3-ylidene)amino]phenyl]imino-1H-indol-2-one
CID 135406079
2-(2-methylsulfanyl-4-oxoquinazolin-3-yl)acetic acid
CID 94075132
4,6-dimethyl-2-oxo-1-[(2-oxo-1H-indol-3-ylidene)amino]pyridine-3-carbonitrile
CID 135494823
3-(4-bromophenyl)-2-[(Z)-(2-oxo-1H-indol-3-ylidene)methyl]quinazolin-4-one
CID 135757484
3-(4-methoxyphenyl)-2-methylsulfanylquinazolin-4-one
CID 659793
3-(3-methylbutyl)-2-methylsulfanylquinazolin-4-one
CID 84603727
3-naphthalen-2-yl-2-[(2-oxo-1H-indol-3-ylidene)methyl]quinazolin-4-one
CID 2893143
3-[(Z)-(1-ethyl-2-oxoindol-3-ylidene)amino]-2-methylquinazolin-4-one
CID 6508433
(2E)-2-(2-methyl-4-oxoquinazolin-3-yl)imino-1,3-thiazolidin-4-one
CID 137241669
3-(4-methylcyclohexyl)-2-methylsulfanylquinazolin-4-one
CID 154830982

Frequently Asked Questions

What is the IUPAC name of 2-methylsulfanyl-3-[(E)-(2-oxo-1H-indol-3-ylidene)amino]quinazolin-4-one?
The IUPAC name of 2-methylsulfanyl-3-[(E)-(2-oxo-1H-indol-3-ylidene)amino]quinazolin-4-one (CID 135404753) is 2-methylsulfanyl-3-[(E)-(2-oxo-1H-indol-3-ylidene)amino]quinazolin-4-one.
What is the SMILES notation for 2-methylsulfanyl-3-[(E)-(2-oxo-1H-indol-3-ylidene)amino]quinazolin-4-one?
The canonical SMILES for 2-methylsulfanyl-3-[(E)-(2-oxo-1H-indol-3-ylidene)amino]quinazolin-4-one is CSc1nc2ccccc2c(=O)n1/N=C1/C(=O)Nc2ccccc21.
What is the InChIKey of 2-methylsulfanyl-3-[(E)-(2-oxo-1H-indol-3-ylidene)amino]quinazolin-4-one?
The InChIKey is TXRPNAMOSJVNPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12N4O2S/c1-24-17-19-13-9-5-3-7-11(13)16(23)21(17)20-14-10-6-2-4-8-12(10)18-15(14)22/h2-9H,1H3,(H,18,20,22).
What are the key properties of 2-methylsulfanyl-3-[(E)-(2-oxo-1H-indol-3-ylidene)amino]quinazolin-4-one?
2-methylsulfanyl-3-[(E)-(2-oxo-1H-indol-3-ylidene)amino]quinazolin-4-one has a molecular weight of 336.38 g/mol, XLogP of 2.32, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfanyl-3-[(E)-(2-oxo-1H-indol-3-ylidene)amino]quinazolin-4-one is sourced from PubChem (CID 135404753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).