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

C22H14F7N5O3S — CID 127048640

IUPAC2-[(2-fluorobenzoyl)carbamoyl-methylamino]-4-(trifluoromethyl)-N-[(E)-[3-(trifluoromethyl)phenyl]methylideneamino]-1,3-thiazole-5-carboxamide
SMILESCN(C(=O)NC(=O)c1ccccc1F)c1nc(C(F)(F)F)c(C(=O)N/N=C/c2cccc(C(F)(F)F)c2)s1
InChIInChI=1S/C22H14F7N5O3S/c1-34(19(37)32-17(35)13-7-2-3-8-14(13)23)20-31-16(22(27,28)29)15(38-20)18(36)33-30-10-11-5-4-6-12(9-11)21(24,25)26/h2-10H,1H3,(H,33,36)(H,32,35,37)/b30-10+
InChIKeyCWYQENWGPNIIQY-WXMAUWIXSA-N
MW561.44 g/mol
LogP5.07
Rot. Bonds5

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

2-[(2-fluorobenzoyl)carbamoyl-methylamino]-4-(trifluoromethyl)-N-[(E)-[3-(trifluoromethyl)phenyl]methylideneamino]-1,3-thiazole-5-carboxamide (PubChem CID 127048640) has the molecular formula C22H14F7N5O3S and a molecular weight of 561.44 g/mol. Its IUPAC name is 2-[(2-fluorobenzoyl)carbamoyl-methylamino]-4-(trifluoromethyl)-N-[(E)-[3-(trifluoromethyl)phenyl]methylideneamino]-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound Name2-[(2-fluorobenzoyl)carbamoyl-methylamino]-4-(trifluoromethyl)-N-[(E)-[3-(trifluoromethyl)phenyl]methylideneamino]-1,3-thiazole-5-carboxamide
PubChem CID127048640
Molecular FormulaC22H14F7N5O3S
Molecular Weight561.44 g/mol
Exact Mass561.07
IUPAC Name2-[(2-fluorobenzoyl)carbamoyl-methylamino]-4-(trifluoromethyl)-N-[(E)-[3-(trifluoromethyl)phenyl]methylideneamino]-1,3-thiazole-5-carboxamide
SMILESCN(C(=O)NC(=O)c1ccccc1F)c1nc(C(F)(F)F)c(C(=O)N/N=C/c2cccc(C(F)(F)F)c2)s1
InChIInChI=1S/C22H14F7N5O3S/c1-34(19(37)32-17(35)13-7-2-3-8-14(13)23)20-31-16(22(27,28)29)15(38-20)18(36)33-30-10-11-5-4-6-12(9-11)21(24,25)26/h2-10H,1H3,(H,33,36)(H,32,35,37)/b30-10+
InChIKeyCWYQENWGPNIIQY-WXMAUWIXSA-N
XLogP5.07
TPSA103.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.44
LogP ≤ 55.07
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

N-[(E)-[3,5-bis(trifluoromethyl)phenyl]methylideneamino]-2-[(2-fluorobenzoyl)carbamoyl-methylamino]-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide
CID 127052700
2-methyl-N-[[3-(trifluoromethyl)phenyl]methylideneamino]benzamide
CID 4924395
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-fluoro-N-[(E)-(3-methylphenyl)methylideneamino]benzamide
CID 6907981
N-[(E)-[3-(trifluoromethyl)phenyl]methylideneamino]acetamide
CID 5341237
4-chloro-N-[[3-(trifluoromethyl)phenyl]methylideneamino]benzamide
CID 5134541
1-[(Z)-[3-[fluoro(diiodo)methyl]phenyl]methylideneamino]-3-[(Z)-[3-(trifluoromethyl)phenyl]methylideneamino]urea
CID 148980870
2-[(4-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-[[3-(trifluoromethyl)phenyl]methylideneamino]benzamide
CID 4605428
2-[(2-fluorobenzoyl)amino]-N-[(E)-(3-fluorophenyl)methylideneamino]benzamide
CID 23107914
5-nitro-N-[(Z)-[3-(trifluoromethyl)phenyl]methylideneamino]-1-benzothiophene-2-carboxamide
CID 6272850

Frequently Asked Questions

What is the IUPAC name of 2-[(2-fluorobenzoyl)carbamoyl-methylamino]-4-(trifluoromethyl)-N-[(E)-[3-(trifluoromethyl)phenyl]methylideneamino]-1,3-thiazole-5-carboxamide?
The IUPAC name of 2-[(2-fluorobenzoyl)carbamoyl-methylamino]-4-(trifluoromethyl)-N-[(E)-[3-(trifluoromethyl)phenyl]methylideneamino]-1,3-thiazole-5-carboxamide (CID 127048640) is 2-[(2-fluorobenzoyl)carbamoyl-methylamino]-4-(trifluoromethyl)-N-[(E)-[3-(trifluoromethyl)phenyl]methylideneamino]-1,3-thiazole-5-carboxamide.
What is the SMILES notation for 2-[(2-fluorobenzoyl)carbamoyl-methylamino]-4-(trifluoromethyl)-N-[(E)-[3-(trifluoromethyl)phenyl]methylideneamino]-1,3-thiazole-5-carboxamide?
The canonical SMILES for 2-[(2-fluorobenzoyl)carbamoyl-methylamino]-4-(trifluoromethyl)-N-[(E)-[3-(trifluoromethyl)phenyl]methylideneamino]-1,3-thiazole-5-carboxamide is CN(C(=O)NC(=O)c1ccccc1F)c1nc(C(F)(F)F)c(C(=O)N/N=C/c2cccc(C(F)(F)F)c2)s1.
What is the InChIKey of 2-[(2-fluorobenzoyl)carbamoyl-methylamino]-4-(trifluoromethyl)-N-[(E)-[3-(trifluoromethyl)phenyl]methylideneamino]-1,3-thiazole-5-carboxamide?
The InChIKey is CWYQENWGPNIIQY-WXMAUWIXSA-N. The full InChI is InChI=1S/C22H14F7N5O3S/c1-34(19(37)32-17(35)13-7-2-3-8-14(13)23)20-31-16(22(27,28)29)15(38-20)18(36)33-30-10-11-5-4-6-12(9-11)21(24,25)26/h2-10H,1H3,(H,33,36)(H,32,35,37)/b30-10+.
What are the key properties of 2-[(2-fluorobenzoyl)carbamoyl-methylamino]-4-(trifluoromethyl)-N-[(E)-[3-(trifluoromethyl)phenyl]methylideneamino]-1,3-thiazole-5-carboxamide?
2-[(2-fluorobenzoyl)carbamoyl-methylamino]-4-(trifluoromethyl)-N-[(E)-[3-(trifluoromethyl)phenyl]methylideneamino]-1,3-thiazole-5-carboxamide has a molecular weight of 561.44 g/mol, XLogP of 5.07, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-fluorobenzoyl)carbamoyl-methylamino]-4-(trifluoromethyl)-N-[(E)-[3-(trifluoromethyl)phenyl]methylideneamino]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 127048640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).