4-[3,5-bis(trifluoromethyl)phenyl]-N-[(E)-(2,3-dibromo-4,5-dimethoxyphenyl)methylideneamino]-1,3-thiazol-2-amine

C20H13Br2F6N3O2S — CID 155550511

IUPAC4-[3,5-bis(trifluoromethyl)phenyl]-N-[(E)-(2,3-dibromo-4,5-dimethoxyphenyl)methylideneamino]-1,3-thiazol-2-amine
SMILESCOc1cc(/C=N/Nc2nc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)cs2)c(Br)c(Br)c1OC
InChIInChI=1S/C20H13Br2F6N3O2S/c1-32-14-5-10(15(21)16(22)17(14)33-2)7-29-31-18-30-13(8-34-18)9-3-11(19(23,24)25)6-12(4-9)20(26,27)28/h3-8H,1-2H3,(H,30,31)/b29-7+
InChIKeyATYHCVIUMHWDBP-HBRQFSJYSA-N
MW633.21 g/mol
LogP7.84
Rot. Bonds6

About 4-[3,5-bis(trifluoromethyl)phenyl]-N-[(E)-(2,3-dibromo-4,5-dimethoxyphenyl)methylideneamino]-1,3-thiazol-2-amine

4-[3,5-bis(trifluoromethyl)phenyl]-N-[(E)-(2,3-dibromo-4,5-dimethoxyphenyl)methylideneamino]-1,3-thiazol-2-amine (PubChem CID 155550511) has the molecular formula C20H13Br2F6N3O2S and a molecular weight of 633.21 g/mol. Its IUPAC name is 4-[3,5-bis(trifluoromethyl)phenyl]-N-[(E)-(2,3-dibromo-4,5-dimethoxyphenyl)methylideneamino]-1,3-thiazol-2-amine.

Molecular Properties

Compound Name4-[3,5-bis(trifluoromethyl)phenyl]-N-[(E)-(2,3-dibromo-4,5-dimethoxyphenyl)methylideneamino]-1,3-thiazol-2-amine
PubChem CID155550511
Molecular FormulaC20H13Br2F6N3O2S
Molecular Weight633.21 g/mol
Exact Mass630.90
IUPAC Name4-[3,5-bis(trifluoromethyl)phenyl]-N-[(E)-(2,3-dibromo-4,5-dimethoxyphenyl)methylideneamino]-1,3-thiazol-2-amine
SMILESCOc1cc(/C=N/Nc2nc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)cs2)c(Br)c(Br)c1OC
InChIInChI=1S/C20H13Br2F6N3O2S/c1-32-14-5-10(15(21)16(22)17(14)33-2)7-29-31-18-30-13(8-34-18)9-3-11(19(23,24)25)6-12(4-9)20(26,27)28/h3-8H,1-2H3,(H,30,31)/b29-7+
InChIKeyATYHCVIUMHWDBP-HBRQFSJYSA-N
XLogP7.84
TPSA55.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.21
LogP ≤ 57.84
H-Bond Donors ≤ 51
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'}

Analyze 4-[3,5-bis(trifluoromethyl)phenyl]-N-[(E)-(2,3-dibromo-4,5-dimethoxyphenyl)methylideneamino]-1,3-thiazol-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[3,5-bis(trifluoromethyl)phenyl]-N-[(E)-(3-bromo-4,5-dimethoxyphenyl)methylideneamino]-1,3-thiazol-2-amine
CID 155529919
2-N-[(2,3-dibromo-5-ethoxy-4-methoxyphenyl)methylideneamino]-1,3-thiazole-2,4-diamine
CID 168627558
3-bromo-2-chloro-6-methoxy-4-[[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenol
CID 168579022
N-[(Z)-(3-bromo-4,5-dimethoxyphenyl)methylideneamino]-4-(4-methoxyphenyl)-1,3-thiazol-2-amine
CID 110530024
N-[[3-methoxy-2-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]methylideneamino]-4-phenyl-1,3-thiazol-2-amine
CID 168578782
N-[(Z)-(2-bromophenyl)methylideneamino]-4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-amine
CID 110531376
N-[(6-bromo-2,3-dimethoxyphenyl)methylideneamino]-4-phenyl-1,3-thiazol-2-amine
CID 168576749
N-[[3-fluoro-2-methoxy-4-(trifluoromethyl)phenyl]methylideneamino]-4-phenyl-1,3-thiazol-2-amine
CID 168578030
N-[(Z)-(5-bromo-2-methoxyphenyl)methylideneamino]-4-(3,4-dimethylphenyl)-1,3-thiazol-2-amine
CID 110531466
2-bromo-6-methoxy-3-[(Z)-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]phenol
CID 110530598
4-bromo-2,3-dimethoxy-6-[[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenol
CID 168577493
4-bromo-2-methoxy-5-[[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenol
CID 78699323

Frequently Asked Questions

What is the IUPAC name of 4-[3,5-bis(trifluoromethyl)phenyl]-N-[(E)-(2,3-dibromo-4,5-dimethoxyphenyl)methylideneamino]-1,3-thiazol-2-amine?
The IUPAC name of 4-[3,5-bis(trifluoromethyl)phenyl]-N-[(E)-(2,3-dibromo-4,5-dimethoxyphenyl)methylideneamino]-1,3-thiazol-2-amine (CID 155550511) is 4-[3,5-bis(trifluoromethyl)phenyl]-N-[(E)-(2,3-dibromo-4,5-dimethoxyphenyl)methylideneamino]-1,3-thiazol-2-amine.
What is the SMILES notation for 4-[3,5-bis(trifluoromethyl)phenyl]-N-[(E)-(2,3-dibromo-4,5-dimethoxyphenyl)methylideneamino]-1,3-thiazol-2-amine?
The canonical SMILES for 4-[3,5-bis(trifluoromethyl)phenyl]-N-[(E)-(2,3-dibromo-4,5-dimethoxyphenyl)methylideneamino]-1,3-thiazol-2-amine is COc1cc(/C=N/Nc2nc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)cs2)c(Br)c(Br)c1OC.
What is the InChIKey of 4-[3,5-bis(trifluoromethyl)phenyl]-N-[(E)-(2,3-dibromo-4,5-dimethoxyphenyl)methylideneamino]-1,3-thiazol-2-amine?
The InChIKey is ATYHCVIUMHWDBP-HBRQFSJYSA-N. The full InChI is InChI=1S/C20H13Br2F6N3O2S/c1-32-14-5-10(15(21)16(22)17(14)33-2)7-29-31-18-30-13(8-34-18)9-3-11(19(23,24)25)6-12(4-9)20(26,27)28/h3-8H,1-2H3,(H,30,31)/b29-7+.
What are the key properties of 4-[3,5-bis(trifluoromethyl)phenyl]-N-[(E)-(2,3-dibromo-4,5-dimethoxyphenyl)methylideneamino]-1,3-thiazol-2-amine?
4-[3,5-bis(trifluoromethyl)phenyl]-N-[(E)-(2,3-dibromo-4,5-dimethoxyphenyl)methylideneamino]-1,3-thiazol-2-amine has a molecular weight of 633.21 g/mol, XLogP of 7.84, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3,5-bis(trifluoromethyl)phenyl]-N-[(E)-(2,3-dibromo-4,5-dimethoxyphenyl)methylideneamino]-1,3-thiazol-2-amine is sourced from PubChem (CID 155550511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).