[1-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 4-fluorobenzoate

C19H14FN3O5S — CID 3258917

IUPAC[1-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 4-fluorobenzoate
SMILESCC(OC(=O)c1ccc(F)cc1)C(=O)Nc1nc(-c2cccc([N+](=O)[O-])c2)cs1
InChIInChI=1S/C19H14FN3O5S/c1-11(28-18(25)12-5-7-14(20)8-6-12)17(24)22-19-21-16(10-29-19)13-3-2-4-15(9-13)23(26)27/h2-11H,1H3,(H,21,22,24)
InChIKeyHSEJVUWTLUZHKK-UHFFFAOYSA-N
MW415.40 g/mol
LogP4.04
Rot. Bonds6

About [1-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 4-fluorobenzoate

[1-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 4-fluorobenzoate (PubChem CID 3258917) has the molecular formula C19H14FN3O5S and a molecular weight of 415.40 g/mol. Its IUPAC name is [1-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 4-fluorobenzoate.

Molecular Properties

Compound Name[1-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 4-fluorobenzoate
PubChem CID3258917
Molecular FormulaC19H14FN3O5S
Molecular Weight415.40 g/mol
Exact Mass415.06
IUPAC Name[1-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 4-fluorobenzoate
SMILESCC(OC(=O)c1ccc(F)cc1)C(=O)Nc1nc(-c2cccc([N+](=O)[O-])c2)cs1
InChIInChI=1S/C19H14FN3O5S/c1-11(28-18(25)12-5-7-14(20)8-6-12)17(24)22-19-21-16(10-29-19)13-3-2-4-15(9-13)23(26)27/h2-11H,1H3,(H,21,22,24)
InChIKeyHSEJVUWTLUZHKK-UHFFFAOYSA-N
XLogP4.04
TPSA111.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.40
LogP ≤ 54.04
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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Frequently Asked Questions

What is the IUPAC name of [1-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 4-fluorobenzoate?
The IUPAC name of [1-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 4-fluorobenzoate (CID 3258917) is [1-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 4-fluorobenzoate.
What is the SMILES notation for [1-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 4-fluorobenzoate?
The canonical SMILES for [1-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 4-fluorobenzoate is CC(OC(=O)c1ccc(F)cc1)C(=O)Nc1nc(-c2cccc([N+](=O)[O-])c2)cs1.
What is the InChIKey of [1-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 4-fluorobenzoate?
The InChIKey is HSEJVUWTLUZHKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14FN3O5S/c1-11(28-18(25)12-5-7-14(20)8-6-12)17(24)22-19-21-16(10-29-19)13-3-2-4-15(9-13)23(26)27/h2-11H,1H3,(H,21,22,24).
What are the key properties of [1-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 4-fluorobenzoate?
[1-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 4-fluorobenzoate has a molecular weight of 415.40 g/mol, XLogP of 4.04, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 4-fluorobenzoate is sourced from PubChem (CID 3258917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).