(2E,4Z)-4-(2-amino-1,3-benzothiazol-6-yl)-5-chloro-2-methyl-5-(methylideneamino)-N-[1-[2-(trifluoromethoxy)phenyl]ethyl]penta-2,4-dienamide

C23H20ClF3N4O2S — CID 167101595

IUPAC(2E,4Z)-4-(2-amino-1,3-benzothiazol-6-yl)-5-chloro-2-methyl-5-(methylideneamino)-N-[1-[2-(trifluoromethoxy)phenyl]ethyl]penta-2,4-dienamide
SMILESC=N/C(Cl)=C(\C=C(/C)C(=O)NC(C)c1ccccc1OC(F)(F)F)c1ccc2nc(N)sc2c1
InChIInChI=1S/C23H20ClF3N4O2S/c1-12(21(32)30-13(2)15-6-4-5-7-18(15)33-23(25,26)27)10-16(20(24)29-3)14-8-9-17-19(11-14)34-22(28)31-17/h4-11,13H,3H2,1-2H3,(H2,28,31)(H,30,32)/b12-10+,20-16+
InChIKeyFIFXSSMJAIQEIX-KLGBTMNESA-N
MW508.95 g/mol
LogP6.21
Rot. Bonds7

About (2E,4Z)-4-(2-amino-1,3-benzothiazol-6-yl)-5-chloro-2-methyl-5-(methylideneamino)-N-[1-[2-(trifluoromethoxy)phenyl]ethyl]penta-2,4-dienamide

(2E,4Z)-4-(2-amino-1,3-benzothiazol-6-yl)-5-chloro-2-methyl-5-(methylideneamino)-N-[1-[2-(trifluoromethoxy)phenyl]ethyl]penta-2,4-dienamide (PubChem CID 167101595) has the molecular formula C23H20ClF3N4O2S and a molecular weight of 508.95 g/mol. Its IUPAC name is (2E,4Z)-4-(2-amino-1,3-benzothiazol-6-yl)-5-chloro-2-methyl-5-(methylideneamino)-N-[1-[2-(trifluoromethoxy)phenyl]ethyl]penta-2,4-dienamide.

Molecular Properties

Compound Name(2E,4Z)-4-(2-amino-1,3-benzothiazol-6-yl)-5-chloro-2-methyl-5-(methylideneamino)-N-[1-[2-(trifluoromethoxy)phenyl]ethyl]penta-2,4-dienamide
PubChem CID167101595
Molecular FormulaC23H20ClF3N4O2S
Molecular Weight508.95 g/mol
Exact Mass508.09
IUPAC Name(2E,4Z)-4-(2-amino-1,3-benzothiazol-6-yl)-5-chloro-2-methyl-5-(methylideneamino)-N-[1-[2-(trifluoromethoxy)phenyl]ethyl]penta-2,4-dienamide
SMILESC=N/C(Cl)=C(\C=C(/C)C(=O)NC(C)c1ccccc1OC(F)(F)F)c1ccc2nc(N)sc2c1
InChIInChI=1S/C23H20ClF3N4O2S/c1-12(21(32)30-13(2)15-6-4-5-7-18(15)33-23(25,26)27)10-16(20(24)29-3)14-8-9-17-19(11-14)34-22(28)31-17/h4-11,13H,3H2,1-2H3,(H2,28,31)(H,30,32)/b12-10+,20-16+
InChIKeyFIFXSSMJAIQEIX-KLGBTMNESA-N
XLogP6.21
TPSA89.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.95
LogP ≤ 56.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E,4Z)-4-(2-amino-1,3-benzothiazol-6-yl)-5-chloro-2-methyl-5-(methylideneamino)-N-[1-[2-(trifluoromethoxy)phenyl]ethyl]penta-2,4-dienamide?
The IUPAC name of (2E,4Z)-4-(2-amino-1,3-benzothiazol-6-yl)-5-chloro-2-methyl-5-(methylideneamino)-N-[1-[2-(trifluoromethoxy)phenyl]ethyl]penta-2,4-dienamide (CID 167101595) is (2E,4Z)-4-(2-amino-1,3-benzothiazol-6-yl)-5-chloro-2-methyl-5-(methylideneamino)-N-[1-[2-(trifluoromethoxy)phenyl]ethyl]penta-2,4-dienamide.
What is the SMILES notation for (2E,4Z)-4-(2-amino-1,3-benzothiazol-6-yl)-5-chloro-2-methyl-5-(methylideneamino)-N-[1-[2-(trifluoromethoxy)phenyl]ethyl]penta-2,4-dienamide?
The canonical SMILES for (2E,4Z)-4-(2-amino-1,3-benzothiazol-6-yl)-5-chloro-2-methyl-5-(methylideneamino)-N-[1-[2-(trifluoromethoxy)phenyl]ethyl]penta-2,4-dienamide is C=N/C(Cl)=C(\C=C(/C)C(=O)NC(C)c1ccccc1OC(F)(F)F)c1ccc2nc(N)sc2c1.
What is the InChIKey of (2E,4Z)-4-(2-amino-1,3-benzothiazol-6-yl)-5-chloro-2-methyl-5-(methylideneamino)-N-[1-[2-(trifluoromethoxy)phenyl]ethyl]penta-2,4-dienamide?
The InChIKey is FIFXSSMJAIQEIX-KLGBTMNESA-N. The full InChI is InChI=1S/C23H20ClF3N4O2S/c1-12(21(32)30-13(2)15-6-4-5-7-18(15)33-23(25,26)27)10-16(20(24)29-3)14-8-9-17-19(11-14)34-22(28)31-17/h4-11,13H,3H2,1-2H3,(H2,28,31)(H,30,32)/b12-10+,20-16+.
What are the key properties of (2E,4Z)-4-(2-amino-1,3-benzothiazol-6-yl)-5-chloro-2-methyl-5-(methylideneamino)-N-[1-[2-(trifluoromethoxy)phenyl]ethyl]penta-2,4-dienamide?
(2E,4Z)-4-(2-amino-1,3-benzothiazol-6-yl)-5-chloro-2-methyl-5-(methylideneamino)-N-[1-[2-(trifluoromethoxy)phenyl]ethyl]penta-2,4-dienamide has a molecular weight of 508.95 g/mol, XLogP of 6.21, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4Z)-4-(2-amino-1,3-benzothiazol-6-yl)-5-chloro-2-methyl-5-(methylideneamino)-N-[1-[2-(trifluoromethoxy)phenyl]ethyl]penta-2,4-dienamide is sourced from PubChem (CID 167101595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).