2-[methyl-[(3-nitrobenzoyl)carbamoyl]amino]-4-(trifluoromethyl)-N-[(E)-[2-(trifluoromethyl)phenyl]methylideneamino]-1,3-thiazole-5-carboxamide

C22H14F6N6O5S — CID 127052089

IUPAC2-[methyl-[(3-nitrobenzoyl)carbamoyl]amino]-4-(trifluoromethyl)-N-[(E)-[2-(trifluoromethyl)phenyl]methylideneamino]-1,3-thiazole-5-carboxamide
SMILESCN(C(=O)NC(=O)c1cccc([N+](=O)[O-])c1)c1nc(C(F)(F)F)c(C(=O)N/N=C/c2ccccc2C(F)(F)F)s1
InChIInChI=1S/C22H14F6N6O5S/c1-33(19(37)31-17(35)11-6-4-7-13(9-11)34(38)39)20-30-16(22(26,27)28)15(40-20)18(36)32-29-10-12-5-2-3-8-14(12)21(23,24)25/h2-10H,1H3,(H,32,36)(H,31,35,37)/b29-10+
InChIKeyBYXKIPXJETYYOJ-VYVUJPJFSA-N
MW588.45 g/mol
LogP4.84
Rot. Bonds6

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

2-[methyl-[(3-nitrobenzoyl)carbamoyl]amino]-4-(trifluoromethyl)-N-[(E)-[2-(trifluoromethyl)phenyl]methylideneamino]-1,3-thiazole-5-carboxamide (PubChem CID 127052089) has the molecular formula C22H14F6N6O5S and a molecular weight of 588.45 g/mol. Its IUPAC name is 2-[methyl-[(3-nitrobenzoyl)carbamoyl]amino]-4-(trifluoromethyl)-N-[(E)-[2-(trifluoromethyl)phenyl]methylideneamino]-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound Name2-[methyl-[(3-nitrobenzoyl)carbamoyl]amino]-4-(trifluoromethyl)-N-[(E)-[2-(trifluoromethyl)phenyl]methylideneamino]-1,3-thiazole-5-carboxamide
PubChem CID127052089
Molecular FormulaC22H14F6N6O5S
Molecular Weight588.45 g/mol
Exact Mass588.07
IUPAC Name2-[methyl-[(3-nitrobenzoyl)carbamoyl]amino]-4-(trifluoromethyl)-N-[(E)-[2-(trifluoromethyl)phenyl]methylideneamino]-1,3-thiazole-5-carboxamide
SMILESCN(C(=O)NC(=O)c1cccc([N+](=O)[O-])c1)c1nc(C(F)(F)F)c(C(=O)N/N=C/c2ccccc2C(F)(F)F)s1
InChIInChI=1S/C22H14F6N6O5S/c1-33(19(37)31-17(35)11-6-4-7-13(9-11)34(38)39)20-30-16(22(26,27)28)15(40-20)18(36)32-29-10-12-5-2-3-8-14(12)21(23,24)25/h2-10H,1H3,(H,32,36)(H,31,35,37)/b29-10+
InChIKeyBYXKIPXJETYYOJ-VYVUJPJFSA-N
XLogP4.84
TPSA146.90 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500588.45
LogP ≤ 54.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-[(2,6-difluorobenzoyl)carbamoyl-methylamino]-4-methyl-N-[(E)-[2-(trifluoromethyl)phenyl]methylideneamino]-1,3-thiazole-5-carboxamide
CID 127048311
N-[(Z)-(2-hydroxyphenyl)methylideneamino]-3-nitrobenzamide
CID 136912782
3-nitro-N-[(Z)-[2-(trifluoromethyl)phenyl]methylideneamino]aniline
CID 6294934
3-nitro-N-(quinolin-8-ylmethylideneamino)benzamide
CID 869572
3-nitro-N-[(Z)-(2-propan-2-yloxyphenyl)methylideneamino]benzamide
CID 6305635
7-nitro-5-(trifluoromethyl)-N-[[2-(trifluoromethyl)phenyl]methylideneamino]-1,3-benzothiazole-2-carboxamide
CID 170783581
3,4-dichloro-N-[[2-(trifluoromethyl)phenyl]methylideneamino]benzamide
CID 4588973
N-[(2-hydroxy-3-methoxyphenyl)methylideneamino]-3-nitrobenzamide
CID 3983517
3-nitro-N-[(Z)-pyridin-2-ylmethylideneamino]benzamide
CID 5405168
N-[(E)-(2,4-dimethoxyphenyl)methylideneamino]-3-nitrobenzamide
CID 5373886
N-[(2,5-dimethoxyphenyl)methylideneamino]-3-nitrobenzamide
CID 3949968
3-nitro-N-(thiophen-2-ylmethylideneamino)benzamide
CID 774214

Frequently Asked Questions

What is the IUPAC name of 2-[methyl-[(3-nitrobenzoyl)carbamoyl]amino]-4-(trifluoromethyl)-N-[(E)-[2-(trifluoromethyl)phenyl]methylideneamino]-1,3-thiazole-5-carboxamide?
The IUPAC name of 2-[methyl-[(3-nitrobenzoyl)carbamoyl]amino]-4-(trifluoromethyl)-N-[(E)-[2-(trifluoromethyl)phenyl]methylideneamino]-1,3-thiazole-5-carboxamide (CID 127052089) is 2-[methyl-[(3-nitrobenzoyl)carbamoyl]amino]-4-(trifluoromethyl)-N-[(E)-[2-(trifluoromethyl)phenyl]methylideneamino]-1,3-thiazole-5-carboxamide.
What is the SMILES notation for 2-[methyl-[(3-nitrobenzoyl)carbamoyl]amino]-4-(trifluoromethyl)-N-[(E)-[2-(trifluoromethyl)phenyl]methylideneamino]-1,3-thiazole-5-carboxamide?
The canonical SMILES for 2-[methyl-[(3-nitrobenzoyl)carbamoyl]amino]-4-(trifluoromethyl)-N-[(E)-[2-(trifluoromethyl)phenyl]methylideneamino]-1,3-thiazole-5-carboxamide is CN(C(=O)NC(=O)c1cccc([N+](=O)[O-])c1)c1nc(C(F)(F)F)c(C(=O)N/N=C/c2ccccc2C(F)(F)F)s1.
What is the InChIKey of 2-[methyl-[(3-nitrobenzoyl)carbamoyl]amino]-4-(trifluoromethyl)-N-[(E)-[2-(trifluoromethyl)phenyl]methylideneamino]-1,3-thiazole-5-carboxamide?
The InChIKey is BYXKIPXJETYYOJ-VYVUJPJFSA-N. The full InChI is InChI=1S/C22H14F6N6O5S/c1-33(19(37)31-17(35)11-6-4-7-13(9-11)34(38)39)20-30-16(22(26,27)28)15(40-20)18(36)32-29-10-12-5-2-3-8-14(12)21(23,24)25/h2-10H,1H3,(H,32,36)(H,31,35,37)/b29-10+.
What are the key properties of 2-[methyl-[(3-nitrobenzoyl)carbamoyl]amino]-4-(trifluoromethyl)-N-[(E)-[2-(trifluoromethyl)phenyl]methylideneamino]-1,3-thiazole-5-carboxamide?
2-[methyl-[(3-nitrobenzoyl)carbamoyl]amino]-4-(trifluoromethyl)-N-[(E)-[2-(trifluoromethyl)phenyl]methylideneamino]-1,3-thiazole-5-carboxamide has a molecular weight of 588.45 g/mol, XLogP of 4.84, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl-[(3-nitrobenzoyl)carbamoyl]amino]-4-(trifluoromethyl)-N-[(E)-[2-(trifluoromethyl)phenyl]methylideneamino]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 127052089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).