methyl 2-[[2-[(4-fluorophenyl)sulfonylamino]-4-methyl-1,3-thiazole-5-carbonyl]amino]benzoate

C19H16FN3O5S2 — CID 16944560

IUPACmethyl 2-[[2-[(4-fluorophenyl)sulfonylamino]-4-methyl-1,3-thiazole-5-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)c1sc(NS(=O)(=O)c2ccc(F)cc2)nc1C
InChIInChI=1S/C19H16FN3O5S2/c1-11-16(17(24)22-15-6-4-3-5-14(15)18(25)28-2)29-19(21-11)23-30(26,27)13-9-7-12(20)8-10-13/h3-10H,1-2H3,(H,21,23)(H,22,24)
InChIKeyNRNDEDFCSHAGAY-UHFFFAOYSA-N
MW449.49 g/mol
LogP3.43
Rot. Bonds6

About methyl 2-[[2-[(4-fluorophenyl)sulfonylamino]-4-methyl-1,3-thiazole-5-carbonyl]amino]benzoate

methyl 2-[[2-[(4-fluorophenyl)sulfonylamino]-4-methyl-1,3-thiazole-5-carbonyl]amino]benzoate (PubChem CID 16944560) has the molecular formula C19H16FN3O5S2 and a molecular weight of 449.49 g/mol. Its IUPAC name is methyl 2-[[2-[(4-fluorophenyl)sulfonylamino]-4-methyl-1,3-thiazole-5-carbonyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[2-[(4-fluorophenyl)sulfonylamino]-4-methyl-1,3-thiazole-5-carbonyl]amino]benzoate
PubChem CID16944560
Molecular FormulaC19H16FN3O5S2
Molecular Weight449.49 g/mol
Exact Mass449.05
IUPAC Namemethyl 2-[[2-[(4-fluorophenyl)sulfonylamino]-4-methyl-1,3-thiazole-5-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)c1sc(NS(=O)(=O)c2ccc(F)cc2)nc1C
InChIInChI=1S/C19H16FN3O5S2/c1-11-16(17(24)22-15-6-4-3-5-14(15)18(25)28-2)29-19(21-11)23-30(26,27)13-9-7-12(20)8-10-13/h3-10H,1-2H3,(H,21,23)(H,22,24)
InChIKeyNRNDEDFCSHAGAY-UHFFFAOYSA-N
XLogP3.43
TPSA114.46 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.49
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[(4-fluorophenyl)sulfonylamino]-4-methyl-1,3-thiazole-5-carbonyl]amino]benzoate?
The IUPAC name of methyl 2-[[2-[(4-fluorophenyl)sulfonylamino]-4-methyl-1,3-thiazole-5-carbonyl]amino]benzoate (CID 16944560) is methyl 2-[[2-[(4-fluorophenyl)sulfonylamino]-4-methyl-1,3-thiazole-5-carbonyl]amino]benzoate.
What is the SMILES notation for methyl 2-[[2-[(4-fluorophenyl)sulfonylamino]-4-methyl-1,3-thiazole-5-carbonyl]amino]benzoate?
The canonical SMILES for methyl 2-[[2-[(4-fluorophenyl)sulfonylamino]-4-methyl-1,3-thiazole-5-carbonyl]amino]benzoate is COC(=O)c1ccccc1NC(=O)c1sc(NS(=O)(=O)c2ccc(F)cc2)nc1C.
What is the InChIKey of methyl 2-[[2-[(4-fluorophenyl)sulfonylamino]-4-methyl-1,3-thiazole-5-carbonyl]amino]benzoate?
The InChIKey is NRNDEDFCSHAGAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16FN3O5S2/c1-11-16(17(24)22-15-6-4-3-5-14(15)18(25)28-2)29-19(21-11)23-30(26,27)13-9-7-12(20)8-10-13/h3-10H,1-2H3,(H,21,23)(H,22,24).
What are the key properties of methyl 2-[[2-[(4-fluorophenyl)sulfonylamino]-4-methyl-1,3-thiazole-5-carbonyl]amino]benzoate?
methyl 2-[[2-[(4-fluorophenyl)sulfonylamino]-4-methyl-1,3-thiazole-5-carbonyl]amino]benzoate has a molecular weight of 449.49 g/mol, XLogP of 3.43, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[(4-fluorophenyl)sulfonylamino]-4-methyl-1,3-thiazole-5-carbonyl]amino]benzoate is sourced from PubChem (CID 16944560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).