N-[(E)-(2-chlorophenyl)methylideneamino]-2-[(2,6-difluorobenzoyl)carbamoyl-methylamino]-4-methyl-1,3-thiazole-5-carboxamide

C21H16ClF2N5O3S — CID 127050898

IUPACN-[(E)-(2-chlorophenyl)methylideneamino]-2-[(2,6-difluorobenzoyl)carbamoyl-methylamino]-4-methyl-1,3-thiazole-5-carboxamide
SMILESCc1nc(N(C)C(=O)NC(=O)c2c(F)cccc2F)sc1C(=O)N/N=C/c1ccccc1Cl
InChIInChI=1S/C21H16ClF2N5O3S/c1-11-17(19(31)28-25-10-12-6-3-4-7-13(12)22)33-21(26-11)29(2)20(32)27-18(30)16-14(23)8-5-9-15(16)24/h3-10H,1-2H3,(H,28,31)(H,27,30,32)/b25-10+
InChIKeyGPUZMFCAQGPICJ-KIBLKLHPSA-N
MW491.91 g/mol
LogP4.13
Rot. Bonds5

About N-[(E)-(2-chlorophenyl)methylideneamino]-2-[(2,6-difluorobenzoyl)carbamoyl-methylamino]-4-methyl-1,3-thiazole-5-carboxamide

N-[(E)-(2-chlorophenyl)methylideneamino]-2-[(2,6-difluorobenzoyl)carbamoyl-methylamino]-4-methyl-1,3-thiazole-5-carboxamide (PubChem CID 127050898) has the molecular formula C21H16ClF2N5O3S and a molecular weight of 491.91 g/mol. Its IUPAC name is N-[(E)-(2-chlorophenyl)methylideneamino]-2-[(2,6-difluorobenzoyl)carbamoyl-methylamino]-4-methyl-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound NameN-[(E)-(2-chlorophenyl)methylideneamino]-2-[(2,6-difluorobenzoyl)carbamoyl-methylamino]-4-methyl-1,3-thiazole-5-carboxamide
PubChem CID127050898
Molecular FormulaC21H16ClF2N5O3S
Molecular Weight491.91 g/mol
Exact Mass491.06
IUPAC NameN-[(E)-(2-chlorophenyl)methylideneamino]-2-[(2,6-difluorobenzoyl)carbamoyl-methylamino]-4-methyl-1,3-thiazole-5-carboxamide
SMILESCc1nc(N(C)C(=O)NC(=O)c2c(F)cccc2F)sc1C(=O)N/N=C/c1ccccc1Cl
InChIInChI=1S/C21H16ClF2N5O3S/c1-11-17(19(31)28-25-10-12-6-3-4-7-13(12)22)33-21(26-11)29(2)20(32)27-18(30)16-14(23)8-5-9-15(16)24/h3-10H,1-2H3,(H,28,31)(H,27,30,32)/b25-10+
InChIKeyGPUZMFCAQGPICJ-KIBLKLHPSA-N
XLogP4.13
TPSA103.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.91
LogP ≤ 54.13
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-[(2,6-difluorobenzoyl)carbamoyl-methylamino]-4-methyl-N-[(E)-[2-(trifluoromethyl)phenyl]methylideneamino]-1,3-thiazole-5-carboxamide
CID 127048311
2-[methyl-[(3-nitrobenzoyl)carbamoyl]amino]-4-(trifluoromethyl)-N-[(E)-[2-(trifluoromethyl)phenyl]methylideneamino]-1,3-thiazole-5-carboxamide
CID 127052089
2-[(2-fluorobenzoyl)carbamoyl-methylamino]-4-(trifluoromethyl)-N-[(E)-[3-(trifluoromethyl)phenyl]methylideneamino]-1,3-thiazole-5-carboxamide
CID 127048640
N-[(E)-[3,5-bis(trifluoromethyl)phenyl]methylideneamino]-2-[(2-fluorobenzoyl)carbamoyl-methylamino]-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide
CID 127052700
2-chloro-N-[2-[2-[(2-chlorophenyl)methylidene]hydrazinyl]-2-oxoethyl]-6-fluorobenzamide
CID 4171005
N-[(E)-[2-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-2,4-dimethyl-1,3-thiazole-5-carboxamide
CID 110338558
N-[(Z)-(2-chlorophenyl)methylideneamino]-4-(dimethylamino)benzamide
CID 6172930
N-[(Z)-(2-chlorophenyl)methylideneamino]-4-methoxybenzamide
CID 5404314
2-(2-fluorophenyl)-N-[(4-methoxyphenyl)methylideneamino]-4-methyl-1,3-thiazole-5-carboxamide
CID 123654254
N-[(E)-(2-chlorophenyl)methylideneamino]-4,5-dimethylthiophene-3-carboxamide
CID 6875053
N-[(Z)-(2-chlorophenyl)methylideneamino]-4,5-dimethylthiophene-3-carboxamide
CID 5412225
N-[(2-chlorophenyl)methylideneamino]-2,5-dimethylfuran-3-carboxamide
CID 760437

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(2-chlorophenyl)methylideneamino]-2-[(2,6-difluorobenzoyl)carbamoyl-methylamino]-4-methyl-1,3-thiazole-5-carboxamide?
The IUPAC name of N-[(E)-(2-chlorophenyl)methylideneamino]-2-[(2,6-difluorobenzoyl)carbamoyl-methylamino]-4-methyl-1,3-thiazole-5-carboxamide (CID 127050898) is N-[(E)-(2-chlorophenyl)methylideneamino]-2-[(2,6-difluorobenzoyl)carbamoyl-methylamino]-4-methyl-1,3-thiazole-5-carboxamide.
What is the SMILES notation for N-[(E)-(2-chlorophenyl)methylideneamino]-2-[(2,6-difluorobenzoyl)carbamoyl-methylamino]-4-methyl-1,3-thiazole-5-carboxamide?
The canonical SMILES for N-[(E)-(2-chlorophenyl)methylideneamino]-2-[(2,6-difluorobenzoyl)carbamoyl-methylamino]-4-methyl-1,3-thiazole-5-carboxamide is Cc1nc(N(C)C(=O)NC(=O)c2c(F)cccc2F)sc1C(=O)N/N=C/c1ccccc1Cl.
What is the InChIKey of N-[(E)-(2-chlorophenyl)methylideneamino]-2-[(2,6-difluorobenzoyl)carbamoyl-methylamino]-4-methyl-1,3-thiazole-5-carboxamide?
The InChIKey is GPUZMFCAQGPICJ-KIBLKLHPSA-N. The full InChI is InChI=1S/C21H16ClF2N5O3S/c1-11-17(19(31)28-25-10-12-6-3-4-7-13(12)22)33-21(26-11)29(2)20(32)27-18(30)16-14(23)8-5-9-15(16)24/h3-10H,1-2H3,(H,28,31)(H,27,30,32)/b25-10+.
What are the key properties of N-[(E)-(2-chlorophenyl)methylideneamino]-2-[(2,6-difluorobenzoyl)carbamoyl-methylamino]-4-methyl-1,3-thiazole-5-carboxamide?
N-[(E)-(2-chlorophenyl)methylideneamino]-2-[(2,6-difluorobenzoyl)carbamoyl-methylamino]-4-methyl-1,3-thiazole-5-carboxamide has a molecular weight of 491.91 g/mol, XLogP of 4.13, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(2-chlorophenyl)methylideneamino]-2-[(2,6-difluorobenzoyl)carbamoyl-methylamino]-4-methyl-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 127050898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).