N-[(E)-1-benzofuran-5-ylmethylideneamino]-2-(4-chlorophenyl)-4-methyl-1,3-thiazole-5-carboxamide

C20H14ClN3O2S — CID 89469461

IUPACN-[(E)-1-benzofuran-5-ylmethylideneamino]-2-(4-chlorophenyl)-4-methyl-1,3-thiazole-5-carboxamide
SMILESCc1nc(-c2ccc(Cl)cc2)sc1C(=O)N/N=C/c1ccc2occc2c1
InChIInChI=1S/C20H14ClN3O2S/c1-12-18(27-20(23-12)14-3-5-16(21)6-4-14)19(25)24-22-11-13-2-7-17-15(10-13)8-9-26-17/h2-11H,1H3,(H,24,25)/b22-11+
InChIKeyNADYCKYNAUOYRC-SSDVNMTOSA-N
MW395.87 g/mol
LogP5.28
Rot. Bonds4

About N-[(E)-1-benzofuran-5-ylmethylideneamino]-2-(4-chlorophenyl)-4-methyl-1,3-thiazole-5-carboxamide

N-[(E)-1-benzofuran-5-ylmethylideneamino]-2-(4-chlorophenyl)-4-methyl-1,3-thiazole-5-carboxamide (PubChem CID 89469461) has the molecular formula C20H14ClN3O2S and a molecular weight of 395.87 g/mol. Its IUPAC name is N-[(E)-1-benzofuran-5-ylmethylideneamino]-2-(4-chlorophenyl)-4-methyl-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound NameN-[(E)-1-benzofuran-5-ylmethylideneamino]-2-(4-chlorophenyl)-4-methyl-1,3-thiazole-5-carboxamide
PubChem CID89469461
Molecular FormulaC20H14ClN3O2S
Molecular Weight395.87 g/mol
Exact Mass395.05
IUPAC NameN-[(E)-1-benzofuran-5-ylmethylideneamino]-2-(4-chlorophenyl)-4-methyl-1,3-thiazole-5-carboxamide
SMILESCc1nc(-c2ccc(Cl)cc2)sc1C(=O)N/N=C/c1ccc2occc2c1
InChIInChI=1S/C20H14ClN3O2S/c1-12-18(27-20(23-12)14-3-5-16(21)6-4-14)19(25)24-22-11-13-2-7-17-15(10-13)8-9-26-17/h2-11H,1H3,(H,24,25)/b22-11+
InChIKeyNADYCKYNAUOYRC-SSDVNMTOSA-N
XLogP5.28
TPSA67.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.87
LogP ≤ 55.28
H-Bond Donors ≤ 51
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

N-[(E)-(3,4-dichlorophenyl)methylideneamino]-2,4-dimethyl-1,3-thiazole-5-carboxamide
CID 110337729
N-[(E)-(3-hydroxy-4-methoxyphenyl)methylideneamino]-4-methyl-2-phenyl-1,3-thiazole-5-carboxamide
CID 89469656
2-(4-chloro-2-methoxyphenyl)-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-4-methyl-1,3-thiazole-5-carboxamide
CID 136508352
N-[(E)-(4-methoxy-3-nitrophenyl)methylideneamino]-4-methyl-2-phenyl-1,3-thiazole-5-carboxamide
CID 110337589
2-(4-chlorophenyl)-N-[(E)-(3-hydroxy-4-methoxyphenyl)methylideneamino]-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide
CID 89469785
N-[(E)-[3-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-4-methyl-2-phenyl-1,3-thiazole-5-carboxamide
CID 110339422
N-[(E)-(4-hydroxyphenyl)methylideneamino]-2,4-dimethyl-1,3-thiazole-5-carboxamide
CID 136732798
2-(4-chlorophenyl)-N-[2-(furan-2-carbonylamino)ethyl]-4-methyl-1,3-thiazole-5-carboxamide
CID 24683000
N-[(4-bromophenyl)methylideneamino]-2,4-dimethyl-1,3-thiazole-5-carboxamide
CID 2337797
2-(1-benzofuran-5-ylmethylideneamino)-1-[2-(2-methoxyphenyl)-4-methyl-1,3-thiazol-5-yl]ethanone
CID 157426738
2-(2-fluorophenyl)-N-[(4-methoxyphenyl)methylideneamino]-4-methyl-1,3-thiazole-5-carboxamide
CID 123654254
N-[(E)-(3-hydroxy-4-methoxyphenyl)methylideneamino]-2-(2-hydroxyphenyl)-4-methyl-1,3-thiazole-5-carboxamide
CID 136508307

Frequently Asked Questions

What is the IUPAC name of N-[(E)-1-benzofuran-5-ylmethylideneamino]-2-(4-chlorophenyl)-4-methyl-1,3-thiazole-5-carboxamide?
The IUPAC name of N-[(E)-1-benzofuran-5-ylmethylideneamino]-2-(4-chlorophenyl)-4-methyl-1,3-thiazole-5-carboxamide (CID 89469461) is N-[(E)-1-benzofuran-5-ylmethylideneamino]-2-(4-chlorophenyl)-4-methyl-1,3-thiazole-5-carboxamide.
What is the SMILES notation for N-[(E)-1-benzofuran-5-ylmethylideneamino]-2-(4-chlorophenyl)-4-methyl-1,3-thiazole-5-carboxamide?
The canonical SMILES for N-[(E)-1-benzofuran-5-ylmethylideneamino]-2-(4-chlorophenyl)-4-methyl-1,3-thiazole-5-carboxamide is Cc1nc(-c2ccc(Cl)cc2)sc1C(=O)N/N=C/c1ccc2occc2c1.
What is the InChIKey of N-[(E)-1-benzofuran-5-ylmethylideneamino]-2-(4-chlorophenyl)-4-methyl-1,3-thiazole-5-carboxamide?
The InChIKey is NADYCKYNAUOYRC-SSDVNMTOSA-N. The full InChI is InChI=1S/C20H14ClN3O2S/c1-12-18(27-20(23-12)14-3-5-16(21)6-4-14)19(25)24-22-11-13-2-7-17-15(10-13)8-9-26-17/h2-11H,1H3,(H,24,25)/b22-11+.
What are the key properties of N-[(E)-1-benzofuran-5-ylmethylideneamino]-2-(4-chlorophenyl)-4-methyl-1,3-thiazole-5-carboxamide?
N-[(E)-1-benzofuran-5-ylmethylideneamino]-2-(4-chlorophenyl)-4-methyl-1,3-thiazole-5-carboxamide has a molecular weight of 395.87 g/mol, XLogP of 5.28, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-1-benzofuran-5-ylmethylideneamino]-2-(4-chlorophenyl)-4-methyl-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 89469461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).