ethyl 2-[[(4-fluorophenyl)sulfonyl-propylamino]methyl]-1,3-thiazole-4-carboxylate

C16H19FN2O4S2 — CID 4290163

IUPACethyl 2-[[(4-fluorophenyl)sulfonyl-propylamino]methyl]-1,3-thiazole-4-carboxylate
SMILESCCCN(Cc1nc(C(=O)OCC)cs1)S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C16H19FN2O4S2/c1-3-9-19(25(21,22)13-7-5-12(17)6-8-13)10-15-18-14(11-24-15)16(20)23-4-2/h5-8,11H,3-4,9-10H2,1-2H3
InChIKeyZWUDZKNPIVREJW-UHFFFAOYSA-N
MW386.47 g/mol
LogP3.06
Rot. Bonds8

About ethyl 2-[[(4-fluorophenyl)sulfonyl-propylamino]methyl]-1,3-thiazole-4-carboxylate

ethyl 2-[[(4-fluorophenyl)sulfonyl-propylamino]methyl]-1,3-thiazole-4-carboxylate (PubChem CID 4290163) has the molecular formula C16H19FN2O4S2 and a molecular weight of 386.47 g/mol. Its IUPAC name is ethyl 2-[[(4-fluorophenyl)sulfonyl-propylamino]methyl]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[(4-fluorophenyl)sulfonyl-propylamino]methyl]-1,3-thiazole-4-carboxylate
PubChem CID4290163
Molecular FormulaC16H19FN2O4S2
Molecular Weight386.47 g/mol
Exact Mass386.08
IUPAC Nameethyl 2-[[(4-fluorophenyl)sulfonyl-propylamino]methyl]-1,3-thiazole-4-carboxylate
SMILESCCCN(Cc1nc(C(=O)OCC)cs1)S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C16H19FN2O4S2/c1-3-9-19(25(21,22)13-7-5-12(17)6-8-13)10-15-18-14(11-24-15)16(20)23-4-2/h5-8,11H,3-4,9-10H2,1-2H3
InChIKeyZWUDZKNPIVREJW-UHFFFAOYSA-N
XLogP3.06
TPSA76.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.47
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(4-fluorophenyl)sulfonyl-propylamino]methyl]-1,3-thiazole-4-carboxylate?
The IUPAC name of ethyl 2-[[(4-fluorophenyl)sulfonyl-propylamino]methyl]-1,3-thiazole-4-carboxylate (CID 4290163) is ethyl 2-[[(4-fluorophenyl)sulfonyl-propylamino]methyl]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 2-[[(4-fluorophenyl)sulfonyl-propylamino]methyl]-1,3-thiazole-4-carboxylate?
The canonical SMILES for ethyl 2-[[(4-fluorophenyl)sulfonyl-propylamino]methyl]-1,3-thiazole-4-carboxylate is CCCN(Cc1nc(C(=O)OCC)cs1)S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of ethyl 2-[[(4-fluorophenyl)sulfonyl-propylamino]methyl]-1,3-thiazole-4-carboxylate?
The InChIKey is ZWUDZKNPIVREJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19FN2O4S2/c1-3-9-19(25(21,22)13-7-5-12(17)6-8-13)10-15-18-14(11-24-15)16(20)23-4-2/h5-8,11H,3-4,9-10H2,1-2H3.
What are the key properties of ethyl 2-[[(4-fluorophenyl)sulfonyl-propylamino]methyl]-1,3-thiazole-4-carboxylate?
ethyl 2-[[(4-fluorophenyl)sulfonyl-propylamino]methyl]-1,3-thiazole-4-carboxylate has a molecular weight of 386.47 g/mol, XLogP of 3.06, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[(4-fluorophenyl)sulfonyl-propylamino]methyl]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 4290163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).