3-[[1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methylideneamino]-2-sulfanylidene-1H-quinazolin-4-one

C18H19N5O3S2 — CID 45115458

IUPAC3-[[1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methylideneamino]-2-sulfanylidene-1H-quinazolin-4-one
SMILESCc1nn([C@H]2CCS(=O)(=O)C2)c(C)c1C=Nn1c(=S)[nH]c2ccccc2c1=O
InChIInChI=1S/C18H19N5O3S2/c1-11-15(12(2)22(21-11)13-7-8-28(25,26)10-13)9-19-23-17(24)14-5-3-4-6-16(14)20-18(23)27/h3-6,9,13H,7-8,10H2,1-2H3,(H,20,27)/t13-/m0/s1
InChIKeyDMGUQTIDUKOLIU-ZDUSSCGKSA-N
MW417.52 g/mol
LogP2.11
Rot. Bonds3

About 3-[[1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methylideneamino]-2-sulfanylidene-1H-quinazolin-4-one

3-[[1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methylideneamino]-2-sulfanylidene-1H-quinazolin-4-one (PubChem CID 45115458) has the molecular formula C18H19N5O3S2 and a molecular weight of 417.52 g/mol. Its IUPAC name is 3-[[1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methylideneamino]-2-sulfanylidene-1H-quinazolin-4-one.

Molecular Properties

Compound Name3-[[1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methylideneamino]-2-sulfanylidene-1H-quinazolin-4-one
PubChem CID45115458
Molecular FormulaC18H19N5O3S2
Molecular Weight417.52 g/mol
Exact Mass417.09
IUPAC Name3-[[1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methylideneamino]-2-sulfanylidene-1H-quinazolin-4-one
SMILESCc1nn([C@H]2CCS(=O)(=O)C2)c(C)c1C=Nn1c(=S)[nH]c2ccccc2c1=O
InChIInChI=1S/C18H19N5O3S2/c1-11-15(12(2)22(21-11)13-7-8-28(25,26)10-13)9-19-23-17(24)14-5-3-4-6-16(14)20-18(23)27/h3-6,9,13H,7-8,10H2,1-2H3,(H,20,27)/t13-/m0/s1
InChIKeyDMGUQTIDUKOLIU-ZDUSSCGKSA-N
XLogP2.11
TPSA102.11 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.52
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

3-[[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]methylideneamino]-2-sulfanylidene-1H-quinazolin-4-one
CID 45114792
1-[[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methylideneamino]-4,6-dimethyl-2-oxopyridine-3-carbonitrile
CID 23351977
N-[(Z)-[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methylideneamino]-4-fluoroaniline
CID 9143080
N-[(Z)-[1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methylideneamino]-4-fluoroaniline
CID 9143083
3-benzyl-1-[(Z)-[1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methylideneamino]-1-methylthiourea
CID 9148003
N-benzyl-N-[[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methylideneamino]aniline
CID 24893362
N-[(E)-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]methylideneamino]-2-(trifluoromethyl)aniline
CID 55364171
1-[(Z)-[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methylideneamino]-3-(2-fluorophenyl)thiourea
CID 9144023
(3E)-3-[(Z)-[1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methylidenehydrazinylidene]-1-ethylindol-2-one
CID 9147420
3-chloro-N-[(Z)-[1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methylideneamino]aniline
CID 9143213
N-[(Z)-[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methylideneamino]-4,8-dimethylquinolin-2-amine
CID 9154439
(3Z)-3-[[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methylidene]-1-methylindol-2-one
CID 9188093

Frequently Asked Questions

What is the IUPAC name of 3-[[1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methylideneamino]-2-sulfanylidene-1H-quinazolin-4-one?
The IUPAC name of 3-[[1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methylideneamino]-2-sulfanylidene-1H-quinazolin-4-one (CID 45115458) is 3-[[1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methylideneamino]-2-sulfanylidene-1H-quinazolin-4-one.
What is the SMILES notation for 3-[[1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methylideneamino]-2-sulfanylidene-1H-quinazolin-4-one?
The canonical SMILES for 3-[[1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methylideneamino]-2-sulfanylidene-1H-quinazolin-4-one is Cc1nn([C@H]2CCS(=O)(=O)C2)c(C)c1C=Nn1c(=S)[nH]c2ccccc2c1=O.
What is the InChIKey of 3-[[1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methylideneamino]-2-sulfanylidene-1H-quinazolin-4-one?
The InChIKey is DMGUQTIDUKOLIU-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H19N5O3S2/c1-11-15(12(2)22(21-11)13-7-8-28(25,26)10-13)9-19-23-17(24)14-5-3-4-6-16(14)20-18(23)27/h3-6,9,13H,7-8,10H2,1-2H3,(H,20,27)/t13-/m0/s1.
What are the key properties of 3-[[1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methylideneamino]-2-sulfanylidene-1H-quinazolin-4-one?
3-[[1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methylideneamino]-2-sulfanylidene-1H-quinazolin-4-one has a molecular weight of 417.52 g/mol, XLogP of 2.11, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methylideneamino]-2-sulfanylidene-1H-quinazolin-4-one is sourced from PubChem (CID 45115458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).