N-[(E)-benzylideneamino]-5-chloro-N-(6-fluoro-1,3-benzothiazol-2-yl)thiophene-2-carboxamide

C19H11ClFN3OS2 — CID 44942714

IUPACN-[(E)-benzylideneamino]-5-chloro-N-(6-fluoro-1,3-benzothiazol-2-yl)thiophene-2-carboxamide
SMILESO=C(c1ccc(Cl)s1)N(/N=C/c1ccccc1)c1nc2ccc(F)cc2s1
InChIInChI=1S/C19H11ClFN3OS2/c20-17-9-8-15(26-17)18(25)24(22-11-12-4-2-1-3-5-12)19-23-14-7-6-13(21)10-16(14)27-19/h1-11H/b22-11+
InChIKeyNOGUXIHIXRJPKM-SSDVNMTOSA-N
MW415.90 g/mol
LogP5.83
Rot. Bonds4

About N-[(E)-benzylideneamino]-5-chloro-N-(6-fluoro-1,3-benzothiazol-2-yl)thiophene-2-carboxamide

N-[(E)-benzylideneamino]-5-chloro-N-(6-fluoro-1,3-benzothiazol-2-yl)thiophene-2-carboxamide (PubChem CID 44942714) has the molecular formula C19H11ClFN3OS2 and a molecular weight of 415.90 g/mol. Its IUPAC name is N-[(E)-benzylideneamino]-5-chloro-N-(6-fluoro-1,3-benzothiazol-2-yl)thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[(E)-benzylideneamino]-5-chloro-N-(6-fluoro-1,3-benzothiazol-2-yl)thiophene-2-carboxamide
PubChem CID44942714
Molecular FormulaC19H11ClFN3OS2
Molecular Weight415.90 g/mol
Exact Mass415.00
IUPAC NameN-[(E)-benzylideneamino]-5-chloro-N-(6-fluoro-1,3-benzothiazol-2-yl)thiophene-2-carboxamide
SMILESO=C(c1ccc(Cl)s1)N(/N=C/c1ccccc1)c1nc2ccc(F)cc2s1
InChIInChI=1S/C19H11ClFN3OS2/c20-17-9-8-15(26-17)18(25)24(22-11-12-4-2-1-3-5-12)19-23-14-7-6-13(21)10-16(14)27-19/h1-11H/b22-11+
InChIKeyNOGUXIHIXRJPKM-SSDVNMTOSA-N
XLogP5.83
TPSA45.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.90
LogP ≤ 55.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-chloro-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(Z)-furan-2-ylmethylideneamino]thiophene-2-carboxamide
CID 7543466
N-[(E)-benzylideneamino]-N-(6-fluoro-1,3-benzothiazol-2-yl)-4-phenylbenzamide
CID 44942692
N-[(E)-benzylideneamino]-N-(6-fluoro-1,3-benzothiazol-2-yl)-3-methylbenzamide
CID 44942686
4-benzoyl-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-(4-fluorophenyl)methylideneamino]benzamide
CID 44943433
N-[(E)-benzylideneamino]-N-(6-fluoro-1,3-benzothiazol-2-yl)-3-(trifluoromethyl)benzamide
CID 44942717
N-[(E)-benzylideneamino]-N-(6-fluoro-1,3-benzothiazol-2-yl)-3,5-dimethoxybenzamide
CID 44942699
N-[(E)-benzylideneamino]-N-(6-fluoro-1,3-benzothiazol-2-yl)-3-phenoxybenzamide
CID 44942750
N-[(E)-benzylideneamino]-N-(6-fluoro-1,3-benzothiazol-2-yl)-3-methoxybenzamide
CID 44942697
N-[(E)-benzylideneamino]-N-(6-fluoro-1,3-benzothiazol-2-yl)-2,4-dimethylbenzamide
CID 44942772
N-[(E)-benzylideneamino]-N-(6-fluoro-1,3-benzothiazol-2-yl)-3,4-dimethoxybenzamide
CID 44942712
N-[(E)-(4-ethoxyphenyl)methylideneamino]-N-(6-fluoro-1,3-benzothiazol-2-yl)benzamide
CID 44942876
N-[(E)-(4-bromophenyl)methylideneamino]-N-(6-fluoro-1,3-benzothiazol-2-yl)-5-nitrothiophene-2-carboxamide
CID 44942805

Frequently Asked Questions

What is the IUPAC name of N-[(E)-benzylideneamino]-5-chloro-N-(6-fluoro-1,3-benzothiazol-2-yl)thiophene-2-carboxamide?
The IUPAC name of N-[(E)-benzylideneamino]-5-chloro-N-(6-fluoro-1,3-benzothiazol-2-yl)thiophene-2-carboxamide (CID 44942714) is N-[(E)-benzylideneamino]-5-chloro-N-(6-fluoro-1,3-benzothiazol-2-yl)thiophene-2-carboxamide.
What is the SMILES notation for N-[(E)-benzylideneamino]-5-chloro-N-(6-fluoro-1,3-benzothiazol-2-yl)thiophene-2-carboxamide?
The canonical SMILES for N-[(E)-benzylideneamino]-5-chloro-N-(6-fluoro-1,3-benzothiazol-2-yl)thiophene-2-carboxamide is O=C(c1ccc(Cl)s1)N(/N=C/c1ccccc1)c1nc2ccc(F)cc2s1.
What is the InChIKey of N-[(E)-benzylideneamino]-5-chloro-N-(6-fluoro-1,3-benzothiazol-2-yl)thiophene-2-carboxamide?
The InChIKey is NOGUXIHIXRJPKM-SSDVNMTOSA-N. The full InChI is InChI=1S/C19H11ClFN3OS2/c20-17-9-8-15(26-17)18(25)24(22-11-12-4-2-1-3-5-12)19-23-14-7-6-13(21)10-16(14)27-19/h1-11H/b22-11+.
What are the key properties of N-[(E)-benzylideneamino]-5-chloro-N-(6-fluoro-1,3-benzothiazol-2-yl)thiophene-2-carboxamide?
N-[(E)-benzylideneamino]-5-chloro-N-(6-fluoro-1,3-benzothiazol-2-yl)thiophene-2-carboxamide has a molecular weight of 415.90 g/mol, XLogP of 5.83, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-benzylideneamino]-5-chloro-N-(6-fluoro-1,3-benzothiazol-2-yl)thiophene-2-carboxamide is sourced from PubChem (CID 44942714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).