N-[2-[(2Z)-2-[[4-(dimethylamino)phenyl]methylidene]-3,7-dioxo-[1,3]thiazolo[3,2-b][1,2,4]triazin-6-yl]phenyl]-2,2,2-trifluoroacetamide

C22H16F3N5O3S — CID 6515885

IUPACN-[2-[(2Z)-2-[[4-(dimethylamino)phenyl]methylidene]-3,7-dioxo-[1,3]thiazolo[3,2-b][1,2,4]triazin-6-yl]phenyl]-2,2,2-trifluoroacetamide
SMILESCN(C)c1ccc(/C=c2\sc3nc(=O)c(-c4ccccc4NC(=O)C(F)(F)F)nn3c2=O)cc1
InChIInChI=1S/C22H16F3N5O3S/c1-29(2)13-9-7-12(8-10-13)11-16-19(32)30-21(34-16)27-18(31)17(28-30)14-5-3-4-6-15(14)26-20(33)22(23,24)25/h3-11H,1-2H3,(H,26,33)/b16-11-
InChIKeyGITPGUPSPRSBTR-WJDWOHSUSA-N
MW487.46 g/mol
LogP2.29
Rot. Bonds4

About N-[2-[(2Z)-2-[[4-(dimethylamino)phenyl]methylidene]-3,7-dioxo-[1,3]thiazolo[3,2-b][1,2,4]triazin-6-yl]phenyl]-2,2,2-trifluoroacetamide

N-[2-[(2Z)-2-[[4-(dimethylamino)phenyl]methylidene]-3,7-dioxo-[1,3]thiazolo[3,2-b][1,2,4]triazin-6-yl]phenyl]-2,2,2-trifluoroacetamide (PubChem CID 6515885) has the molecular formula C22H16F3N5O3S and a molecular weight of 487.46 g/mol. Its IUPAC name is N-[2-[(2Z)-2-[[4-(dimethylamino)phenyl]methylidene]-3,7-dioxo-[1,3]thiazolo[3,2-b][1,2,4]triazin-6-yl]phenyl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[2-[(2Z)-2-[[4-(dimethylamino)phenyl]methylidene]-3,7-dioxo-[1,3]thiazolo[3,2-b][1,2,4]triazin-6-yl]phenyl]-2,2,2-trifluoroacetamide
PubChem CID6515885
Molecular FormulaC22H16F3N5O3S
Molecular Weight487.46 g/mol
Exact Mass487.09
IUPAC NameN-[2-[(2Z)-2-[[4-(dimethylamino)phenyl]methylidene]-3,7-dioxo-[1,3]thiazolo[3,2-b][1,2,4]triazin-6-yl]phenyl]-2,2,2-trifluoroacetamide
SMILESCN(C)c1ccc(/C=c2\sc3nc(=O)c(-c4ccccc4NC(=O)C(F)(F)F)nn3c2=O)cc1
InChIInChI=1S/C22H16F3N5O3S/c1-29(2)13-9-7-12(8-10-13)11-16-19(32)30-21(34-16)27-18(31)17(28-30)14-5-3-4-6-15(14)26-20(33)22(23,24)25/h3-11H,1-2H3,(H,26,33)/b16-11-
InChIKeyGITPGUPSPRSBTR-WJDWOHSUSA-N
XLogP2.29
TPSA96.67 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.46
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(2Z)-2-[[4-(dimethylamino)phenyl]methylidene]-3,7-dioxo-[1,3]thiazolo[3,2-b][1,2,4]triazin-6-yl]phenyl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[2-[(2Z)-2-[[4-(dimethylamino)phenyl]methylidene]-3,7-dioxo-[1,3]thiazolo[3,2-b][1,2,4]triazin-6-yl]phenyl]-2,2,2-trifluoroacetamide (CID 6515885) is N-[2-[(2Z)-2-[[4-(dimethylamino)phenyl]methylidene]-3,7-dioxo-[1,3]thiazolo[3,2-b][1,2,4]triazin-6-yl]phenyl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[2-[(2Z)-2-[[4-(dimethylamino)phenyl]methylidene]-3,7-dioxo-[1,3]thiazolo[3,2-b][1,2,4]triazin-6-yl]phenyl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[2-[(2Z)-2-[[4-(dimethylamino)phenyl]methylidene]-3,7-dioxo-[1,3]thiazolo[3,2-b][1,2,4]triazin-6-yl]phenyl]-2,2,2-trifluoroacetamide is CN(C)c1ccc(/C=c2\sc3nc(=O)c(-c4ccccc4NC(=O)C(F)(F)F)nn3c2=O)cc1.
What is the InChIKey of N-[2-[(2Z)-2-[[4-(dimethylamino)phenyl]methylidene]-3,7-dioxo-[1,3]thiazolo[3,2-b][1,2,4]triazin-6-yl]phenyl]-2,2,2-trifluoroacetamide?
The InChIKey is GITPGUPSPRSBTR-WJDWOHSUSA-N. The full InChI is InChI=1S/C22H16F3N5O3S/c1-29(2)13-9-7-12(8-10-13)11-16-19(32)30-21(34-16)27-18(31)17(28-30)14-5-3-4-6-15(14)26-20(33)22(23,24)25/h3-11H,1-2H3,(H,26,33)/b16-11-.
What are the key properties of N-[2-[(2Z)-2-[[4-(dimethylamino)phenyl]methylidene]-3,7-dioxo-[1,3]thiazolo[3,2-b][1,2,4]triazin-6-yl]phenyl]-2,2,2-trifluoroacetamide?
N-[2-[(2Z)-2-[[4-(dimethylamino)phenyl]methylidene]-3,7-dioxo-[1,3]thiazolo[3,2-b][1,2,4]triazin-6-yl]phenyl]-2,2,2-trifluoroacetamide has a molecular weight of 487.46 g/mol, XLogP of 2.29, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2Z)-2-[[4-(dimethylamino)phenyl]methylidene]-3,7-dioxo-[1,3]thiazolo[3,2-b][1,2,4]triazin-6-yl]phenyl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 6515885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).