[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl 2-[(2-chloro-4-nitrobenzoyl)amino]-3-methylbutanoate

C22H19ClFN3O5S — CID 55324602

IUPAC[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl 2-[(2-chloro-4-nitrobenzoyl)amino]-3-methylbutanoate
SMILESCC(C)C(NC(=O)c1ccc([N+](=O)[O-])cc1Cl)C(=O)OCc1csc(-c2ccc(F)cc2)n1
InChIInChI=1S/C22H19ClFN3O5S/c1-12(2)19(26-20(28)17-8-7-16(27(30)31)9-18(17)23)22(29)32-10-15-11-33-21(25-15)13-3-5-14(24)6-4-13/h3-9,11-12,19H,10H2,1-2H3,(H,26,28)
InChIKeyHDPZGSHQORGIGP-UHFFFAOYSA-N
MW491.93 g/mol
LogP5.01
Rot. Bonds8

About [2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl 2-[(2-chloro-4-nitrobenzoyl)amino]-3-methylbutanoate

[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl 2-[(2-chloro-4-nitrobenzoyl)amino]-3-methylbutanoate (PubChem CID 55324602) has the molecular formula C22H19ClFN3O5S and a molecular weight of 491.93 g/mol. Its IUPAC name is [2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl 2-[(2-chloro-4-nitrobenzoyl)amino]-3-methylbutanoate.

Molecular Properties

Compound Name[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl 2-[(2-chloro-4-nitrobenzoyl)amino]-3-methylbutanoate
PubChem CID55324602
Molecular FormulaC22H19ClFN3O5S
Molecular Weight491.93 g/mol
Exact Mass491.07
IUPAC Name[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl 2-[(2-chloro-4-nitrobenzoyl)amino]-3-methylbutanoate
SMILESCC(C)C(NC(=O)c1ccc([N+](=O)[O-])cc1Cl)C(=O)OCc1csc(-c2ccc(F)cc2)n1
InChIInChI=1S/C22H19ClFN3O5S/c1-12(2)19(26-20(28)17-8-7-16(27(30)31)9-18(17)23)22(29)32-10-15-11-33-21(25-15)13-3-5-14(24)6-4-13/h3-9,11-12,19H,10H2,1-2H3,(H,26,28)
InChIKeyHDPZGSHQORGIGP-UHFFFAOYSA-N
XLogP5.01
TPSA111.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.93
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methyl (2S)-2-[(2-chloro-4-nitrobenzoyl)amino]-3-methylbutanoate
CID 55928509
[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl (2S)-2-acetamido-3-methylbutanoate
CID 31276749
(4,6-diamino-1,3,5-triazin-2-yl)methyl (2S)-2-[(2-chloro-4-nitrobenzoyl)amino]-3-methylbutanoate
CID 55927048
(3-phenyl-1,2-oxazol-5-yl)methyl (2S)-2-[(2-chloro-4-nitrobenzoyl)amino]-3-methylbutanoate
CID 37142725
[5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]methyl (2S)-2-[(2-chloro-4-nitrobenzoyl)amino]-3-methylbutanoate
CID 55935205
[2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl (2R)-2-[(2-fluorobenzoyl)amino]-3-methylbutanoate
CID 2105839
2-chloro-N-[1-[2-(4-fluorophenyl)ethylamino]-3-methyl-1-oxobutan-2-yl]-4-nitrobenzamide
CID 112790959
[2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl 2-chloro-5-nitrobenzoate
CID 7813594
[1-[1-(4-fluorophenyl)ethylamino]-1-oxopropan-2-yl] 2-[(2-chloro-4-nitrobenzoyl)amino]-3-methylbutanoate
CID 55324679
[2-(3-fluoroanilino)-2-oxoethyl] (2S)-2-[(2-chloro-4-nitrobenzoyl)amino]-3-methylbutanoate
CID 55927157
2-chloro-N-[1-[[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-4-nitrobenzamide
CID 55384705
(2-chloro-4-nitrophenyl) 2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]acetate
CID 16960259

Frequently Asked Questions

What is the IUPAC name of [2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl 2-[(2-chloro-4-nitrobenzoyl)amino]-3-methylbutanoate?
The IUPAC name of [2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl 2-[(2-chloro-4-nitrobenzoyl)amino]-3-methylbutanoate (CID 55324602) is [2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl 2-[(2-chloro-4-nitrobenzoyl)amino]-3-methylbutanoate.
What is the SMILES notation for [2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl 2-[(2-chloro-4-nitrobenzoyl)amino]-3-methylbutanoate?
The canonical SMILES for [2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl 2-[(2-chloro-4-nitrobenzoyl)amino]-3-methylbutanoate is CC(C)C(NC(=O)c1ccc([N+](=O)[O-])cc1Cl)C(=O)OCc1csc(-c2ccc(F)cc2)n1.
What is the InChIKey of [2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl 2-[(2-chloro-4-nitrobenzoyl)amino]-3-methylbutanoate?
The InChIKey is HDPZGSHQORGIGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClFN3O5S/c1-12(2)19(26-20(28)17-8-7-16(27(30)31)9-18(17)23)22(29)32-10-15-11-33-21(25-15)13-3-5-14(24)6-4-13/h3-9,11-12,19H,10H2,1-2H3,(H,26,28).
What are the key properties of [2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl 2-[(2-chloro-4-nitrobenzoyl)amino]-3-methylbutanoate?
[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl 2-[(2-chloro-4-nitrobenzoyl)amino]-3-methylbutanoate has a molecular weight of 491.93 g/mol, XLogP of 5.01, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl 2-[(2-chloro-4-nitrobenzoyl)amino]-3-methylbutanoate is sourced from PubChem (CID 55324602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).