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

C13H6Cl3F3N4O2S2 — CID 15180056

IUPAC2-chloro-N-[4-chloro-2-[(2-chloroacetyl)amino]-8-(trifluoromethyl)-[1,3]thiazolo[4,5-f][1,3]benzothiazol-6-yl]acetamide
SMILESO=C(CCl)Nc1nc2c(Cl)c3nc(NC(=O)CCl)sc3c(C(F)(F)F)c2s1
InChIInChI=1S/C13H6Cl3F3N4O2S2/c14-1-3(24)20-11-22-7-6(16)8-10(5(9(7)26-11)13(17,18)19)27-12(23-8)21-4(25)2-15/h1-2H2,(H,20,22,24)(H,21,23,25)
InChIKeyUPOBLZPHBYUNKP-UHFFFAOYSA-N
MW477.70 g/mol
LogP4.93
Rot. Bonds4

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

2-chloro-N-[4-chloro-2-[(2-chloroacetyl)amino]-8-(trifluoromethyl)-[1,3]thiazolo[4,5-f][1,3]benzothiazol-6-yl]acetamide (PubChem CID 15180056) has the molecular formula C13H6Cl3F3N4O2S2 and a molecular weight of 477.70 g/mol. Its IUPAC name is 2-chloro-N-[4-chloro-2-[(2-chloroacetyl)amino]-8-(trifluoromethyl)-[1,3]thiazolo[4,5-f][1,3]benzothiazol-6-yl]acetamide.

Molecular Properties

Compound Name2-chloro-N-[4-chloro-2-[(2-chloroacetyl)amino]-8-(trifluoromethyl)-[1,3]thiazolo[4,5-f][1,3]benzothiazol-6-yl]acetamide
PubChem CID15180056
Molecular FormulaC13H6Cl3F3N4O2S2
Molecular Weight477.70 g/mol
Exact Mass475.89
IUPAC Name2-chloro-N-[4-chloro-2-[(2-chloroacetyl)amino]-8-(trifluoromethyl)-[1,3]thiazolo[4,5-f][1,3]benzothiazol-6-yl]acetamide
SMILESO=C(CCl)Nc1nc2c(Cl)c3nc(NC(=O)CCl)sc3c(C(F)(F)F)c2s1
InChIInChI=1S/C13H6Cl3F3N4O2S2/c14-1-3(24)20-11-22-7-6(16)8-10(5(9(7)26-11)13(17,18)19)27-12(23-8)21-4(25)2-15/h1-2H2,(H,20,22,24)(H,21,23,25)
InChIKeyUPOBLZPHBYUNKP-UHFFFAOYSA-N
XLogP4.93
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.70
LogP ≤ 54.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[4-chloro-2-[(2-chloroacetyl)amino]-8-(trifluoromethyl)-[1,3]thiazolo[4,5-f][1,3]benzothiazol-6-yl]acetamide?
The IUPAC name of 2-chloro-N-[4-chloro-2-[(2-chloroacetyl)amino]-8-(trifluoromethyl)-[1,3]thiazolo[4,5-f][1,3]benzothiazol-6-yl]acetamide (CID 15180056) is 2-chloro-N-[4-chloro-2-[(2-chloroacetyl)amino]-8-(trifluoromethyl)-[1,3]thiazolo[4,5-f][1,3]benzothiazol-6-yl]acetamide.
What is the SMILES notation for 2-chloro-N-[4-chloro-2-[(2-chloroacetyl)amino]-8-(trifluoromethyl)-[1,3]thiazolo[4,5-f][1,3]benzothiazol-6-yl]acetamide?
The canonical SMILES for 2-chloro-N-[4-chloro-2-[(2-chloroacetyl)amino]-8-(trifluoromethyl)-[1,3]thiazolo[4,5-f][1,3]benzothiazol-6-yl]acetamide is O=C(CCl)Nc1nc2c(Cl)c3nc(NC(=O)CCl)sc3c(C(F)(F)F)c2s1.
What is the InChIKey of 2-chloro-N-[4-chloro-2-[(2-chloroacetyl)amino]-8-(trifluoromethyl)-[1,3]thiazolo[4,5-f][1,3]benzothiazol-6-yl]acetamide?
The InChIKey is UPOBLZPHBYUNKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H6Cl3F3N4O2S2/c14-1-3(24)20-11-22-7-6(16)8-10(5(9(7)26-11)13(17,18)19)27-12(23-8)21-4(25)2-15/h1-2H2,(H,20,22,24)(H,21,23,25).
What are the key properties of 2-chloro-N-[4-chloro-2-[(2-chloroacetyl)amino]-8-(trifluoromethyl)-[1,3]thiazolo[4,5-f][1,3]benzothiazol-6-yl]acetamide?
2-chloro-N-[4-chloro-2-[(2-chloroacetyl)amino]-8-(trifluoromethyl)-[1,3]thiazolo[4,5-f][1,3]benzothiazol-6-yl]acetamide has a molecular weight of 477.70 g/mol, XLogP of 4.93, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[4-chloro-2-[(2-chloroacetyl)amino]-8-(trifluoromethyl)-[1,3]thiazolo[4,5-f][1,3]benzothiazol-6-yl]acetamide is sourced from PubChem (CID 15180056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).