7a-methyl-3-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine-1-carbonyl]-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazol-5-one

C19H21F3N4O4S — CID 24819791

IUPAC7a-methyl-3-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine-1-carbonyl]-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazol-5-one
SMILESCC12CCC(=O)N1C(C(=O)N1CCN(c3ccc(C(F)(F)F)cc3[N+](=O)[O-])CC1)CS2
InChIInChI=1S/C19H21F3N4O4S/c1-18-5-4-16(27)25(18)15(11-31-18)17(28)24-8-6-23(7-9-24)13-3-2-12(19(20,21)22)10-14(13)26(29)30/h2-3,10,15H,4-9,11H2,1H3
InChIKeyVAKBEBZLIFAVIC-UHFFFAOYSA-N
MW458.46 g/mol
LogP2.72
Rot. Bonds3

About 7a-methyl-3-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine-1-carbonyl]-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazol-5-one

7a-methyl-3-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine-1-carbonyl]-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazol-5-one (PubChem CID 24819791) has the molecular formula C19H21F3N4O4S and a molecular weight of 458.46 g/mol. Its IUPAC name is 7a-methyl-3-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine-1-carbonyl]-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazol-5-one.

Molecular Properties

Compound Name7a-methyl-3-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine-1-carbonyl]-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazol-5-one
PubChem CID24819791
Molecular FormulaC19H21F3N4O4S
Molecular Weight458.46 g/mol
Exact Mass458.12
IUPAC Name7a-methyl-3-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine-1-carbonyl]-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazol-5-one
SMILESCC12CCC(=O)N1C(C(=O)N1CCN(c3ccc(C(F)(F)F)cc3[N+](=O)[O-])CC1)CS2
InChIInChI=1S/C19H21F3N4O4S/c1-18-5-4-16(27)25(18)15(11-31-18)17(28)24-8-6-23(7-9-24)13-3-2-12(19(20,21)22)10-14(13)26(29)30/h2-3,10,15H,4-9,11H2,1H3
InChIKeyVAKBEBZLIFAVIC-UHFFFAOYSA-N
XLogP2.72
TPSA87.00 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.46
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 7a-methyl-3-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine-1-carbonyl]-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazol-5-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 7a-methyl-3-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine-1-carbonyl]-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazol-5-one?
The IUPAC name of 7a-methyl-3-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine-1-carbonyl]-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazol-5-one (CID 24819791) is 7a-methyl-3-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine-1-carbonyl]-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazol-5-one.
What is the SMILES notation for 7a-methyl-3-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine-1-carbonyl]-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazol-5-one?
The canonical SMILES for 7a-methyl-3-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine-1-carbonyl]-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazol-5-one is CC12CCC(=O)N1C(C(=O)N1CCN(c3ccc(C(F)(F)F)cc3[N+](=O)[O-])CC1)CS2.
What is the InChIKey of 7a-methyl-3-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine-1-carbonyl]-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazol-5-one?
The InChIKey is VAKBEBZLIFAVIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F3N4O4S/c1-18-5-4-16(27)25(18)15(11-31-18)17(28)24-8-6-23(7-9-24)13-3-2-12(19(20,21)22)10-14(13)26(29)30/h2-3,10,15H,4-9,11H2,1H3.
What are the key properties of 7a-methyl-3-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine-1-carbonyl]-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazol-5-one?
7a-methyl-3-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine-1-carbonyl]-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazol-5-one has a molecular weight of 458.46 g/mol, XLogP of 2.72, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7a-methyl-3-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine-1-carbonyl]-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazol-5-one is sourced from PubChem (CID 24819791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).