N-[(E)-[3,5-bis(trifluoromethyl)phenyl]methylideneamino]-2-[(2-fluorobenzoyl)carbamoyl-methylamino]-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide

C23H13F10N5O3S — CID 127052700

IUPACN-[(E)-[3,5-bis(trifluoromethyl)phenyl]methylideneamino]-2-[(2-fluorobenzoyl)carbamoyl-methylamino]-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide
SMILESCN(C(=O)NC(=O)c1ccccc1F)c1nc(C(F)(F)F)c(C(=O)N/N=C/c2cc(C(F)(F)F)cc(C(F)(F)F)c2)s1
InChIInChI=1S/C23H13F10N5O3S/c1-38(19(41)36-17(39)13-4-2-3-5-14(13)24)20-35-16(23(31,32)33)15(42-20)18(40)37-34-9-10-6-11(21(25,26)27)8-12(7-10)22(28,29)30/h2-9H,1H3,(H,37,40)(H,36,39,41)/b34-9+
InChIKeyRMBAUSVSYCJOJE-IELPSJOKSA-N
MW629.44 g/mol
LogP6.09
Rot. Bonds5

About N-[(E)-[3,5-bis(trifluoromethyl)phenyl]methylideneamino]-2-[(2-fluorobenzoyl)carbamoyl-methylamino]-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide

N-[(E)-[3,5-bis(trifluoromethyl)phenyl]methylideneamino]-2-[(2-fluorobenzoyl)carbamoyl-methylamino]-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide (PubChem CID 127052700) has the molecular formula C23H13F10N5O3S and a molecular weight of 629.44 g/mol. Its IUPAC name is N-[(E)-[3,5-bis(trifluoromethyl)phenyl]methylideneamino]-2-[(2-fluorobenzoyl)carbamoyl-methylamino]-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound NameN-[(E)-[3,5-bis(trifluoromethyl)phenyl]methylideneamino]-2-[(2-fluorobenzoyl)carbamoyl-methylamino]-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide
PubChem CID127052700
Molecular FormulaC23H13F10N5O3S
Molecular Weight629.44 g/mol
Exact Mass629.06
IUPAC NameN-[(E)-[3,5-bis(trifluoromethyl)phenyl]methylideneamino]-2-[(2-fluorobenzoyl)carbamoyl-methylamino]-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide
SMILESCN(C(=O)NC(=O)c1ccccc1F)c1nc(C(F)(F)F)c(C(=O)N/N=C/c2cc(C(F)(F)F)cc(C(F)(F)F)c2)s1
InChIInChI=1S/C23H13F10N5O3S/c1-38(19(41)36-17(39)13-4-2-3-5-14(13)24)20-35-16(23(31,32)33)15(42-20)18(40)37-34-9-10-6-11(21(25,26)27)8-12(7-10)22(28,29)30/h2-9H,1H3,(H,37,40)(H,36,39,41)/b34-9+
InChIKeyRMBAUSVSYCJOJE-IELPSJOKSA-N
XLogP6.09
TPSA103.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.44
LogP ≤ 56.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

2-[(2-fluorobenzoyl)carbamoyl-methylamino]-4-(trifluoromethyl)-N-[(E)-[3-(trifluoromethyl)phenyl]methylideneamino]-1,3-thiazole-5-carboxamide
CID 127048640
2-[methyl-[(3-nitrobenzoyl)carbamoyl]amino]-4-(trifluoromethyl)-N-[(E)-[2-(trifluoromethyl)phenyl]methylideneamino]-1,3-thiazole-5-carboxamide
CID 127052089
2-[(2,6-difluorobenzoyl)carbamoyl-methylamino]-4-methyl-N-[(E)-[2-(trifluoromethyl)phenyl]methylideneamino]-1,3-thiazole-5-carboxamide
CID 127048311
N-[(E)-(2-chlorophenyl)methylideneamino]-2-[(2,6-difluorobenzoyl)carbamoyl-methylamino]-4-methyl-1,3-thiazole-5-carboxamide
CID 127050898
2-methyl-N-[[3-(trifluoromethyl)phenyl]methylideneamino]benzamide
CID 4924395
2-fluoro-N-[(E)-(3-methylphenyl)methylideneamino]benzamide
CID 6907981
N-[(4-ethylphenyl)methylideneamino]-2-fluorobenzamide
CID 2593298
2-amino-4-methyl-N-[(Z)-[4-(trifluoromethyl)phenyl]methylideneamino]-1,3-thiazole-5-carboxamide
CID 5398429
2-fluoro-N-[(2-fluorophenyl)methylideneamino]benzamide
CID 2593233
2-fluoro-N-[(Z)-(1-propan-2-ylpyrrol-3-yl)methylideneamino]benzamide
CID 50854012
2-(4-chlorophenyl)-N-[(E)-(3-hydroxy-4-methoxyphenyl)methylideneamino]-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide
CID 89469785
2-fluoro-N-(furan-3-ylmethylideneamino)benzamide
CID 24819065

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[3,5-bis(trifluoromethyl)phenyl]methylideneamino]-2-[(2-fluorobenzoyl)carbamoyl-methylamino]-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide?
The IUPAC name of N-[(E)-[3,5-bis(trifluoromethyl)phenyl]methylideneamino]-2-[(2-fluorobenzoyl)carbamoyl-methylamino]-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide (CID 127052700) is N-[(E)-[3,5-bis(trifluoromethyl)phenyl]methylideneamino]-2-[(2-fluorobenzoyl)carbamoyl-methylamino]-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide.
What is the SMILES notation for N-[(E)-[3,5-bis(trifluoromethyl)phenyl]methylideneamino]-2-[(2-fluorobenzoyl)carbamoyl-methylamino]-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide?
The canonical SMILES for N-[(E)-[3,5-bis(trifluoromethyl)phenyl]methylideneamino]-2-[(2-fluorobenzoyl)carbamoyl-methylamino]-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide is CN(C(=O)NC(=O)c1ccccc1F)c1nc(C(F)(F)F)c(C(=O)N/N=C/c2cc(C(F)(F)F)cc(C(F)(F)F)c2)s1.
What is the InChIKey of N-[(E)-[3,5-bis(trifluoromethyl)phenyl]methylideneamino]-2-[(2-fluorobenzoyl)carbamoyl-methylamino]-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide?
The InChIKey is RMBAUSVSYCJOJE-IELPSJOKSA-N. The full InChI is InChI=1S/C23H13F10N5O3S/c1-38(19(41)36-17(39)13-4-2-3-5-14(13)24)20-35-16(23(31,32)33)15(42-20)18(40)37-34-9-10-6-11(21(25,26)27)8-12(7-10)22(28,29)30/h2-9H,1H3,(H,37,40)(H,36,39,41)/b34-9+.
What are the key properties of N-[(E)-[3,5-bis(trifluoromethyl)phenyl]methylideneamino]-2-[(2-fluorobenzoyl)carbamoyl-methylamino]-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide?
N-[(E)-[3,5-bis(trifluoromethyl)phenyl]methylideneamino]-2-[(2-fluorobenzoyl)carbamoyl-methylamino]-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide has a molecular weight of 629.44 g/mol, XLogP of 6.09, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[3,5-bis(trifluoromethyl)phenyl]methylideneamino]-2-[(2-fluorobenzoyl)carbamoyl-methylamino]-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 127052700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).