[2-(3,4-difluorophenyl)-2-oxoethyl] 4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzoate

C19H12F2N2O5S2 — CID 46795591

IUPAC[2-(3,4-difluorophenyl)-2-oxoethyl] 4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzoate
SMILESCc1csc(Sc2ccc(C(=O)OCC(=O)c3ccc(F)c(F)c3)cc2[N+](=O)[O-])n1
InChIInChI=1S/C19H12F2N2O5S2/c1-10-9-29-19(22-10)30-17-5-3-12(7-15(17)23(26)27)18(25)28-8-16(24)11-2-4-13(20)14(21)6-11/h2-7,9H,8H2,1H3
InChIKeyAGORQJMGZZLWGP-UHFFFAOYSA-N
MW450.44 g/mol
LogP4.83
Rot. Bonds7

About [2-(3,4-difluorophenyl)-2-oxoethyl] 4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzoate

[2-(3,4-difluorophenyl)-2-oxoethyl] 4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzoate (PubChem CID 46795591) has the molecular formula C19H12F2N2O5S2 and a molecular weight of 450.44 g/mol. Its IUPAC name is [2-(3,4-difluorophenyl)-2-oxoethyl] 4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzoate.

Molecular Properties

Compound Name[2-(3,4-difluorophenyl)-2-oxoethyl] 4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzoate
PubChem CID46795591
Molecular FormulaC19H12F2N2O5S2
Molecular Weight450.44 g/mol
Exact Mass450.02
IUPAC Name[2-(3,4-difluorophenyl)-2-oxoethyl] 4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzoate
SMILESCc1csc(Sc2ccc(C(=O)OCC(=O)c3ccc(F)c(F)c3)cc2[N+](=O)[O-])n1
InChIInChI=1S/C19H12F2N2O5S2/c1-10-9-29-19(22-10)30-17-5-3-12(7-15(17)23(26)27)18(25)28-8-16(24)11-2-4-13(20)14(21)6-11/h2-7,9H,8H2,1H3
InChIKeyAGORQJMGZZLWGP-UHFFFAOYSA-N
XLogP4.83
TPSA99.40 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.44
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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-(3-methoxyphenyl)-2-oxoethyl] 4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzoate
CID 42985762
[2-(2,5-difluoroanilino)-2-oxoethyl] 4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzoate
CID 35971907
[2-[di(propan-2-yl)amino]-2-oxoethyl] 4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzoate
CID 35971968
ethyl 2,5-dimethyl-4-[2-[4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzoyl]oxyacetyl]-1H-pyrrole-3-carboxylate
CID 2418000
[2-oxo-2-[4-(2-oxopyrrolidin-1-yl)phenyl]ethyl] 4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzoate
CID 46610766
[2-[5-(acetamidomethyl)thiophen-2-yl]-2-oxoethyl] 4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzoate
CID 30974098
(4-tert-butylphenyl)methyl 4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzoate
CID 2426463
[2-[bis(2-cyanoethyl)amino]-2-oxoethyl] 4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzoate
CID 16959167
[2-(1-methyl-2-phenylindol-3-yl)-2-oxoethyl] 4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzoate
CID 2394948
[2-[ethyl(naphthalen-1-yl)amino]-2-oxoethyl] 4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzoate
CID 2413931
[2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzoate
CID 2469578
[2-oxo-2-[(1R,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl] 4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzoate
CID 98406183

Frequently Asked Questions

What is the IUPAC name of [2-(3,4-difluorophenyl)-2-oxoethyl] 4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzoate?
The IUPAC name of [2-(3,4-difluorophenyl)-2-oxoethyl] 4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzoate (CID 46795591) is [2-(3,4-difluorophenyl)-2-oxoethyl] 4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzoate.
What is the SMILES notation for [2-(3,4-difluorophenyl)-2-oxoethyl] 4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzoate?
The canonical SMILES for [2-(3,4-difluorophenyl)-2-oxoethyl] 4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzoate is Cc1csc(Sc2ccc(C(=O)OCC(=O)c3ccc(F)c(F)c3)cc2[N+](=O)[O-])n1.
What is the InChIKey of [2-(3,4-difluorophenyl)-2-oxoethyl] 4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzoate?
The InChIKey is AGORQJMGZZLWGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12F2N2O5S2/c1-10-9-29-19(22-10)30-17-5-3-12(7-15(17)23(26)27)18(25)28-8-16(24)11-2-4-13(20)14(21)6-11/h2-7,9H,8H2,1H3.
What are the key properties of [2-(3,4-difluorophenyl)-2-oxoethyl] 4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzoate?
[2-(3,4-difluorophenyl)-2-oxoethyl] 4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzoate has a molecular weight of 450.44 g/mol, XLogP of 4.83, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,4-difluorophenyl)-2-oxoethyl] 4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzoate is sourced from PubChem (CID 46795591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).