2-[3,6-dimethyl-5-(methylideneamino)-2-pyridinyl]-7,7-dioxo-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,2-d][1,4,5]thiadiazepine-1,3-dione

C14H17N5O4S — CID 18717456

IUPAC2-[3,6-dimethyl-5-(methylideneamino)-2-pyridinyl]-7,7-dioxo-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,2-d][1,4,5]thiadiazepine-1,3-dione
SMILESC=Nc1cc(C)c(-n2c(=O)n3n(c2=O)CCS(=O)(=O)CC3)nc1C
InChIInChI=1S/C14H17N5O4S/c1-9-8-11(15-3)10(2)16-12(9)19-13(20)17-4-6-24(22,23)7-5-18(17)14(19)21/h8H,3-7H2,1-2H3
InChIKeyLEYCOOXHJBTWDK-UHFFFAOYSA-N
MW351.39 g/mol
LogP-0.43
Rot. Bonds2

About 2-[3,6-dimethyl-5-(methylideneamino)-2-pyridinyl]-7,7-dioxo-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,2-d][1,4,5]thiadiazepine-1,3-dione

2-[3,6-dimethyl-5-(methylideneamino)-2-pyridinyl]-7,7-dioxo-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,2-d][1,4,5]thiadiazepine-1,3-dione (PubChem CID 18717456) has the molecular formula C14H17N5O4S and a molecular weight of 351.39 g/mol. Its IUPAC name is 2-[3,6-dimethyl-5-(methylideneamino)-2-pyridinyl]-7,7-dioxo-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,2-d][1,4,5]thiadiazepine-1,3-dione.

Molecular Properties

Compound Name2-[3,6-dimethyl-5-(methylideneamino)-2-pyridinyl]-7,7-dioxo-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,2-d][1,4,5]thiadiazepine-1,3-dione
PubChem CID18717456
Molecular FormulaC14H17N5O4S
Molecular Weight351.39 g/mol
Exact Mass351.10
IUPAC Name2-[3,6-dimethyl-5-(methylideneamino)-2-pyridinyl]-7,7-dioxo-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,2-d][1,4,5]thiadiazepine-1,3-dione
SMILESC=Nc1cc(C)c(-n2c(=O)n3n(c2=O)CCS(=O)(=O)CC3)nc1C
InChIInChI=1S/C14H17N5O4S/c1-9-8-11(15-3)10(2)16-12(9)19-13(20)17-4-6-24(22,23)7-5-18(17)14(19)21/h8H,3-7H2,1-2H3
InChIKeyLEYCOOXHJBTWDK-UHFFFAOYSA-N
XLogP-0.43
TPSA108.32 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.39
LogP ≤ 5-0.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 2-[3,6-dimethyl-5-(methylideneamino)-2-pyridinyl]-7,7-dioxo-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,2-d][1,4,5]thiadiazepine-1,3-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[3,6-dimethyl-5-(methylideneamino)-2-pyridinyl]-7,7-dioxo-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,2-d][1,4,5]thiadiazepine-1,3-dione?
The IUPAC name of 2-[3,6-dimethyl-5-(methylideneamino)-2-pyridinyl]-7,7-dioxo-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,2-d][1,4,5]thiadiazepine-1,3-dione (CID 18717456) is 2-[3,6-dimethyl-5-(methylideneamino)-2-pyridinyl]-7,7-dioxo-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,2-d][1,4,5]thiadiazepine-1,3-dione.
What is the SMILES notation for 2-[3,6-dimethyl-5-(methylideneamino)-2-pyridinyl]-7,7-dioxo-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,2-d][1,4,5]thiadiazepine-1,3-dione?
The canonical SMILES for 2-[3,6-dimethyl-5-(methylideneamino)-2-pyridinyl]-7,7-dioxo-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,2-d][1,4,5]thiadiazepine-1,3-dione is C=Nc1cc(C)c(-n2c(=O)n3n(c2=O)CCS(=O)(=O)CC3)nc1C.
What is the InChIKey of 2-[3,6-dimethyl-5-(methylideneamino)-2-pyridinyl]-7,7-dioxo-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,2-d][1,4,5]thiadiazepine-1,3-dione?
The InChIKey is LEYCOOXHJBTWDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N5O4S/c1-9-8-11(15-3)10(2)16-12(9)19-13(20)17-4-6-24(22,23)7-5-18(17)14(19)21/h8H,3-7H2,1-2H3.
What are the key properties of 2-[3,6-dimethyl-5-(methylideneamino)-2-pyridinyl]-7,7-dioxo-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,2-d][1,4,5]thiadiazepine-1,3-dione?
2-[3,6-dimethyl-5-(methylideneamino)-2-pyridinyl]-7,7-dioxo-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,2-d][1,4,5]thiadiazepine-1,3-dione has a molecular weight of 351.39 g/mol, XLogP of -0.43, 2 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,6-dimethyl-5-(methylideneamino)-2-pyridinyl]-7,7-dioxo-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,2-d][1,4,5]thiadiazepine-1,3-dione is sourced from PubChem (CID 18717456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).