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

C19H13FN4O7S2 — CID 3992653

IUPAC[2-(4-fluoro-2-nitroanilino)-2-oxoethyl] 4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzoate
SMILESCc1csc(Sc2ccc(C(=O)OCC(=O)Nc3ccc(F)cc3[N+](=O)[O-])cc2[N+](=O)[O-])n1
InChIInChI=1S/C19H13FN4O7S2/c1-10-9-32-19(21-10)33-16-5-2-11(6-15(16)24(29)30)18(26)31-8-17(25)22-13-4-3-12(20)7-14(13)23(27)28/h2-7,9H,8H2,1H3,(H,22,25)
InChIKeyFVADCTUUBNKMNL-UHFFFAOYSA-N
MW492.47 g/mol
LogP4.35
Rot. Bonds8

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

[2-(4-fluoro-2-nitroanilino)-2-oxoethyl] 4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzoate (PubChem CID 3992653) has the molecular formula C19H13FN4O7S2 and a molecular weight of 492.47 g/mol. Its IUPAC name is [2-(4-fluoro-2-nitroanilino)-2-oxoethyl] 4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzoate.

Molecular Properties

Compound Name[2-(4-fluoro-2-nitroanilino)-2-oxoethyl] 4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzoate
PubChem CID3992653
Molecular FormulaC19H13FN4O7S2
Molecular Weight492.47 g/mol
Exact Mass492.02
IUPAC Name[2-(4-fluoro-2-nitroanilino)-2-oxoethyl] 4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzoate
SMILESCc1csc(Sc2ccc(C(=O)OCC(=O)Nc3ccc(F)cc3[N+](=O)[O-])cc2[N+](=O)[O-])n1
InChIInChI=1S/C19H13FN4O7S2/c1-10-9-32-19(21-10)33-16-5-2-11(6-15(16)24(29)30)18(26)31-8-17(25)22-13-4-3-12(20)7-14(13)23(27)28/h2-7,9H,8H2,1H3,(H,22,25)
InChIKeyFVADCTUUBNKMNL-UHFFFAOYSA-N
XLogP4.35
TPSA154.57 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.47
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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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Frequently Asked Questions

What is the IUPAC name of [2-(4-fluoro-2-nitroanilino)-2-oxoethyl] 4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzoate?
The IUPAC name of [2-(4-fluoro-2-nitroanilino)-2-oxoethyl] 4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzoate (CID 3992653) is [2-(4-fluoro-2-nitroanilino)-2-oxoethyl] 4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzoate.
What is the SMILES notation for [2-(4-fluoro-2-nitroanilino)-2-oxoethyl] 4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzoate?
The canonical SMILES for [2-(4-fluoro-2-nitroanilino)-2-oxoethyl] 4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzoate is Cc1csc(Sc2ccc(C(=O)OCC(=O)Nc3ccc(F)cc3[N+](=O)[O-])cc2[N+](=O)[O-])n1.
What is the InChIKey of [2-(4-fluoro-2-nitroanilino)-2-oxoethyl] 4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzoate?
The InChIKey is FVADCTUUBNKMNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13FN4O7S2/c1-10-9-32-19(21-10)33-16-5-2-11(6-15(16)24(29)30)18(26)31-8-17(25)22-13-4-3-12(20)7-14(13)23(27)28/h2-7,9H,8H2,1H3,(H,22,25).
What are the key properties of [2-(4-fluoro-2-nitroanilino)-2-oxoethyl] 4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzoate?
[2-(4-fluoro-2-nitroanilino)-2-oxoethyl] 4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzoate has a molecular weight of 492.47 g/mol, XLogP of 4.35, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-fluoro-2-nitroanilino)-2-oxoethyl] 4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzoate is sourced from PubChem (CID 3992653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).