2-[3-methyl-2-[4-(trifluoromethoxy)phenyl]imino-1,3-thiazol-4-yl]-N-(4-nitrophenyl)acetamide

C19H15F3N4O4S — CID 22347693

IUPAC2-[3-methyl-2-[4-(trifluoromethoxy)phenyl]imino-1,3-thiazol-4-yl]-N-(4-nitrophenyl)acetamide
SMILESCn1c(CC(=O)Nc2ccc([N+](=O)[O-])cc2)cs/c1=N\c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C19H15F3N4O4S/c1-25-15(10-17(27)23-12-2-6-14(7-3-12)26(28)29)11-31-18(25)24-13-4-8-16(9-5-13)30-19(20,21)22/h2-9,11H,10H2,1H3,(H,23,27)/b24-18-
InChIKeyHDSZCSSDZFAOMA-MOHJPFBDSA-N
MW452.41 g/mol
LogP4.31
Rot. Bonds6

About 2-[3-methyl-2-[4-(trifluoromethoxy)phenyl]imino-1,3-thiazol-4-yl]-N-(4-nitrophenyl)acetamide

2-[3-methyl-2-[4-(trifluoromethoxy)phenyl]imino-1,3-thiazol-4-yl]-N-(4-nitrophenyl)acetamide (PubChem CID 22347693) has the molecular formula C19H15F3N4O4S and a molecular weight of 452.41 g/mol. Its IUPAC name is 2-[3-methyl-2-[4-(trifluoromethoxy)phenyl]imino-1,3-thiazol-4-yl]-N-(4-nitrophenyl)acetamide.

Molecular Properties

Compound Name2-[3-methyl-2-[4-(trifluoromethoxy)phenyl]imino-1,3-thiazol-4-yl]-N-(4-nitrophenyl)acetamide
PubChem CID22347693
Molecular FormulaC19H15F3N4O4S
Molecular Weight452.41 g/mol
Exact Mass452.08
IUPAC Name2-[3-methyl-2-[4-(trifluoromethoxy)phenyl]imino-1,3-thiazol-4-yl]-N-(4-nitrophenyl)acetamide
SMILESCn1c(CC(=O)Nc2ccc([N+](=O)[O-])cc2)cs/c1=N\c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C19H15F3N4O4S/c1-25-15(10-17(27)23-12-2-6-14(7-3-12)26(28)29)11-31-18(25)24-13-4-8-16(9-5-13)30-19(20,21)22/h2-9,11H,10H2,1H3,(H,23,27)/b24-18-
InChIKeyHDSZCSSDZFAOMA-MOHJPFBDSA-N
XLogP4.31
TPSA98.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.41
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiaz_ene_A(128)', '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-(3-chloro-4-fluorophenyl)imino-3-methyl-1,3-thiazol-4-yl]-N-(4-nitrophenyl)acetamide;hydrochloride
CID 22347741
2-[2-(2,4-dimethylphenyl)imino-3-methyl-1,3-thiazol-4-yl]-N-(4-nitrophenyl)acetamide
CID 22347704
2-(4-nitrophenyl)sulfanyl-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 2083460
methyl-[(4-nitrophenyl)methyl]-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]azanium
CID 9366427
4-nitro-N-[5-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
CID 40833370
3-(5-methyl-4-nitropyrazol-1-yl)-N-[4-(trifluoromethoxy)phenyl]propanamide
CID 19568020
2-thiophen-2-yl-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 2808201
[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 2-(methylamino)-5-nitrobenzoate
CID 7752228
N-(4-methoxyphenyl)-2-[4-(trifluoromethoxy)phenyl]acetamide
CID 46484833
2-[4-[[2-(4-nitrophenyl)acetyl]amino]phenoxy]acetate
CID 2231936
N-(4-ethoxyphenyl)-2-(4-nitrophenyl)acetamide
CID 1377182
3-(5-methyl-3-nitropyrazol-1-yl)-N-[4-(trifluoromethoxy)phenyl]propanamide
CID 19541717

Frequently Asked Questions

What is the IUPAC name of 2-[3-methyl-2-[4-(trifluoromethoxy)phenyl]imino-1,3-thiazol-4-yl]-N-(4-nitrophenyl)acetamide?
The IUPAC name of 2-[3-methyl-2-[4-(trifluoromethoxy)phenyl]imino-1,3-thiazol-4-yl]-N-(4-nitrophenyl)acetamide (CID 22347693) is 2-[3-methyl-2-[4-(trifluoromethoxy)phenyl]imino-1,3-thiazol-4-yl]-N-(4-nitrophenyl)acetamide.
What is the SMILES notation for 2-[3-methyl-2-[4-(trifluoromethoxy)phenyl]imino-1,3-thiazol-4-yl]-N-(4-nitrophenyl)acetamide?
The canonical SMILES for 2-[3-methyl-2-[4-(trifluoromethoxy)phenyl]imino-1,3-thiazol-4-yl]-N-(4-nitrophenyl)acetamide is Cn1c(CC(=O)Nc2ccc([N+](=O)[O-])cc2)cs/c1=N\c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 2-[3-methyl-2-[4-(trifluoromethoxy)phenyl]imino-1,3-thiazol-4-yl]-N-(4-nitrophenyl)acetamide?
The InChIKey is HDSZCSSDZFAOMA-MOHJPFBDSA-N. The full InChI is InChI=1S/C19H15F3N4O4S/c1-25-15(10-17(27)23-12-2-6-14(7-3-12)26(28)29)11-31-18(25)24-13-4-8-16(9-5-13)30-19(20,21)22/h2-9,11H,10H2,1H3,(H,23,27)/b24-18-.
What are the key properties of 2-[3-methyl-2-[4-(trifluoromethoxy)phenyl]imino-1,3-thiazol-4-yl]-N-(4-nitrophenyl)acetamide?
2-[3-methyl-2-[4-(trifluoromethoxy)phenyl]imino-1,3-thiazol-4-yl]-N-(4-nitrophenyl)acetamide has a molecular weight of 452.41 g/mol, XLogP of 4.31, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-methyl-2-[4-(trifluoromethoxy)phenyl]imino-1,3-thiazol-4-yl]-N-(4-nitrophenyl)acetamide is sourced from PubChem (CID 22347693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).