N-[2-[acetyl(chloro)amino]-4-chloro-8-(trifluoromethyl)-[1,3]thiazolo[4,5-f][1,3]benzothiazol-6-yl]-N-chloroacetamide

C13H6Cl3F3N4O2S2 — CID 88750207

IUPACN-[2-[acetyl(chloro)amino]-4-chloro-8-(trifluoromethyl)-[1,3]thiazolo[4,5-f][1,3]benzothiazol-6-yl]-N-chloroacetamide
SMILESCC(=O)N(Cl)c1nc2c(Cl)c3nc(N(Cl)C(C)=O)sc3c(C(F)(F)F)c2s1
InChIInChI=1S/C13H6Cl3F3N4O2S2/c1-3(24)22(15)11-20-7-6(14)8-10(5(9(7)26-11)13(17,18)19)27-12(21-8)23(16)4(2)25/h1-2H3
InChIKeyBICUXDZFVBLFEE-UHFFFAOYSA-N
MW477.70 g/mol
LogP5.59
Rot. Bonds2

About N-[2-[acetyl(chloro)amino]-4-chloro-8-(trifluoromethyl)-[1,3]thiazolo[4,5-f][1,3]benzothiazol-6-yl]-N-chloroacetamide

N-[2-[acetyl(chloro)amino]-4-chloro-8-(trifluoromethyl)-[1,3]thiazolo[4,5-f][1,3]benzothiazol-6-yl]-N-chloroacetamide (PubChem CID 88750207) has the molecular formula C13H6Cl3F3N4O2S2 and a molecular weight of 477.70 g/mol. Its IUPAC name is N-[2-[acetyl(chloro)amino]-4-chloro-8-(trifluoromethyl)-[1,3]thiazolo[4,5-f][1,3]benzothiazol-6-yl]-N-chloroacetamide.

Molecular Properties

Compound NameN-[2-[acetyl(chloro)amino]-4-chloro-8-(trifluoromethyl)-[1,3]thiazolo[4,5-f][1,3]benzothiazol-6-yl]-N-chloroacetamide
PubChem CID88750207
Molecular FormulaC13H6Cl3F3N4O2S2
Molecular Weight477.70 g/mol
Exact Mass475.89
IUPAC NameN-[2-[acetyl(chloro)amino]-4-chloro-8-(trifluoromethyl)-[1,3]thiazolo[4,5-f][1,3]benzothiazol-6-yl]-N-chloroacetamide
SMILESCC(=O)N(Cl)c1nc2c(Cl)c3nc(N(Cl)C(C)=O)sc3c(C(F)(F)F)c2s1
InChIInChI=1S/C13H6Cl3F3N4O2S2/c1-3(24)22(15)11-20-7-6(14)8-10(5(9(7)26-11)13(17,18)19)27-12(21-8)23(16)4(2)25/h1-2H3
InChIKeyBICUXDZFVBLFEE-UHFFFAOYSA-N
XLogP5.59
TPSA66.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.70
LogP ≤ 55.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-[2-[acetyl(chloro)amino]-4-chloro-8-(trifluoromethyl)-[1,3]thiazolo[4,5-f][1,3]benzothiazol-6-yl]-N-chloroacetamide 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 N-[2-[acetyl(chloro)amino]-4-chloro-8-(trifluoromethyl)-[1,3]thiazolo[4,5-f][1,3]benzothiazol-6-yl]-N-chloroacetamide?
The IUPAC name of N-[2-[acetyl(chloro)amino]-4-chloro-8-(trifluoromethyl)-[1,3]thiazolo[4,5-f][1,3]benzothiazol-6-yl]-N-chloroacetamide (CID 88750207) is N-[2-[acetyl(chloro)amino]-4-chloro-8-(trifluoromethyl)-[1,3]thiazolo[4,5-f][1,3]benzothiazol-6-yl]-N-chloroacetamide.
What is the SMILES notation for N-[2-[acetyl(chloro)amino]-4-chloro-8-(trifluoromethyl)-[1,3]thiazolo[4,5-f][1,3]benzothiazol-6-yl]-N-chloroacetamide?
The canonical SMILES for N-[2-[acetyl(chloro)amino]-4-chloro-8-(trifluoromethyl)-[1,3]thiazolo[4,5-f][1,3]benzothiazol-6-yl]-N-chloroacetamide is CC(=O)N(Cl)c1nc2c(Cl)c3nc(N(Cl)C(C)=O)sc3c(C(F)(F)F)c2s1.
What is the InChIKey of N-[2-[acetyl(chloro)amino]-4-chloro-8-(trifluoromethyl)-[1,3]thiazolo[4,5-f][1,3]benzothiazol-6-yl]-N-chloroacetamide?
The InChIKey is BICUXDZFVBLFEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H6Cl3F3N4O2S2/c1-3(24)22(15)11-20-7-6(14)8-10(5(9(7)26-11)13(17,18)19)27-12(21-8)23(16)4(2)25/h1-2H3.
What are the key properties of N-[2-[acetyl(chloro)amino]-4-chloro-8-(trifluoromethyl)-[1,3]thiazolo[4,5-f][1,3]benzothiazol-6-yl]-N-chloroacetamide?
N-[2-[acetyl(chloro)amino]-4-chloro-8-(trifluoromethyl)-[1,3]thiazolo[4,5-f][1,3]benzothiazol-6-yl]-N-chloroacetamide has a molecular weight of 477.70 g/mol, XLogP of 5.59, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[acetyl(chloro)amino]-4-chloro-8-(trifluoromethyl)-[1,3]thiazolo[4,5-f][1,3]benzothiazol-6-yl]-N-chloroacetamide is sourced from PubChem (CID 88750207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).