(2Z)-6-benzyl-2-[(3-methylthiophen-2-yl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione

C18H13N3O2S2 — CID 1184345

IUPAC(2Z)-6-benzyl-2-[(3-methylthiophen-2-yl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione
SMILESCc1ccsc1/C=c1\sc2nc(=O)c(Cc3ccccc3)nn2c1=O
InChIInChI=1S/C18H13N3O2S2/c1-11-7-8-24-14(11)10-15-17(23)21-18(25-15)19-16(22)13(20-21)9-12-5-3-2-4-6-12/h2-8,10H,9H2,1H3/b15-10-
InChIKeyFQPKKWMZZQSVJL-GDNBJRDFSA-N
MW367.46 g/mol
LogP2.02
Rot. Bonds3

About (2Z)-6-benzyl-2-[(3-methylthiophen-2-yl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione

(2Z)-6-benzyl-2-[(3-methylthiophen-2-yl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione (PubChem CID 1184345) has the molecular formula C18H13N3O2S2 and a molecular weight of 367.46 g/mol. Its IUPAC name is (2Z)-6-benzyl-2-[(3-methylthiophen-2-yl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione.

Molecular Properties

Compound Name(2Z)-6-benzyl-2-[(3-methylthiophen-2-yl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione
PubChem CID1184345
Molecular FormulaC18H13N3O2S2
Molecular Weight367.46 g/mol
Exact Mass367.04
IUPAC Name(2Z)-6-benzyl-2-[(3-methylthiophen-2-yl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione
SMILESCc1ccsc1/C=c1\sc2nc(=O)c(Cc3ccccc3)nn2c1=O
InChIInChI=1S/C18H13N3O2S2/c1-11-7-8-24-14(11)10-15-17(23)21-18(25-15)19-16(22)13(20-21)9-12-5-3-2-4-6-12/h2-8,10H,9H2,1H3/b15-10-
InChIKeyFQPKKWMZZQSVJL-GDNBJRDFSA-N
XLogP2.02
TPSA64.33 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.46
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_H(5)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2Z)-6-benzyl-2-[(3-methylthiophen-2-yl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione?
The IUPAC name of (2Z)-6-benzyl-2-[(3-methylthiophen-2-yl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione (CID 1184345) is (2Z)-6-benzyl-2-[(3-methylthiophen-2-yl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione.
What is the SMILES notation for (2Z)-6-benzyl-2-[(3-methylthiophen-2-yl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione?
The canonical SMILES for (2Z)-6-benzyl-2-[(3-methylthiophen-2-yl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione is Cc1ccsc1/C=c1\sc2nc(=O)c(Cc3ccccc3)nn2c1=O.
What is the InChIKey of (2Z)-6-benzyl-2-[(3-methylthiophen-2-yl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione?
The InChIKey is FQPKKWMZZQSVJL-GDNBJRDFSA-N. The full InChI is InChI=1S/C18H13N3O2S2/c1-11-7-8-24-14(11)10-15-17(23)21-18(25-15)19-16(22)13(20-21)9-12-5-3-2-4-6-12/h2-8,10H,9H2,1H3/b15-10-.
What are the key properties of (2Z)-6-benzyl-2-[(3-methylthiophen-2-yl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione?
(2Z)-6-benzyl-2-[(3-methylthiophen-2-yl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione has a molecular weight of 367.46 g/mol, XLogP of 2.02, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-6-benzyl-2-[(3-methylthiophen-2-yl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione is sourced from PubChem (CID 1184345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).