ethyl 2-[2-[[1-[(4-fluorophenyl)methyl]pyrrole-2-carbonyl]amino]-1,3-thiazol-4-yl]acetate

C19H18FN3O3S — CID 59513989

IUPACethyl 2-[2-[[1-[(4-fluorophenyl)methyl]pyrrole-2-carbonyl]amino]-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)Cc1csc(NC(=O)c2cccn2Cc2ccc(F)cc2)n1
InChIInChI=1S/C19H18FN3O3S/c1-2-26-17(24)10-15-12-27-19(21-15)22-18(25)16-4-3-9-23(16)11-13-5-7-14(20)8-6-13/h3-9,12H,2,10-11H2,1H3,(H,21,22,25)
InChIKeyUKNHCBXVYZLLMI-UHFFFAOYSA-N
MW387.44 g/mol
LogP3.49
Rot. Bonds7

About ethyl 2-[2-[[1-[(4-fluorophenyl)methyl]pyrrole-2-carbonyl]amino]-1,3-thiazol-4-yl]acetate

ethyl 2-[2-[[1-[(4-fluorophenyl)methyl]pyrrole-2-carbonyl]amino]-1,3-thiazol-4-yl]acetate (PubChem CID 59513989) has the molecular formula C19H18FN3O3S and a molecular weight of 387.44 g/mol. Its IUPAC name is ethyl 2-[2-[[1-[(4-fluorophenyl)methyl]pyrrole-2-carbonyl]amino]-1,3-thiazol-4-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[[1-[(4-fluorophenyl)methyl]pyrrole-2-carbonyl]amino]-1,3-thiazol-4-yl]acetate
PubChem CID59513989
Molecular FormulaC19H18FN3O3S
Molecular Weight387.44 g/mol
Exact Mass387.11
IUPAC Nameethyl 2-[2-[[1-[(4-fluorophenyl)methyl]pyrrole-2-carbonyl]amino]-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)Cc1csc(NC(=O)c2cccn2Cc2ccc(F)cc2)n1
InChIInChI=1S/C19H18FN3O3S/c1-2-26-17(24)10-15-12-27-19(21-15)22-18(25)16-4-3-9-23(16)11-13-5-7-14(20)8-6-13/h3-9,12H,2,10-11H2,1H3,(H,21,22,25)
InChIKeyUKNHCBXVYZLLMI-UHFFFAOYSA-N
XLogP3.49
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.44
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[[1-[(4-fluorophenyl)methyl]pyrrole-2-carbonyl]amino]-1,3-thiazol-4-yl]acetate?
The IUPAC name of ethyl 2-[2-[[1-[(4-fluorophenyl)methyl]pyrrole-2-carbonyl]amino]-1,3-thiazol-4-yl]acetate (CID 59513989) is ethyl 2-[2-[[1-[(4-fluorophenyl)methyl]pyrrole-2-carbonyl]amino]-1,3-thiazol-4-yl]acetate.
What is the SMILES notation for ethyl 2-[2-[[1-[(4-fluorophenyl)methyl]pyrrole-2-carbonyl]amino]-1,3-thiazol-4-yl]acetate?
The canonical SMILES for ethyl 2-[2-[[1-[(4-fluorophenyl)methyl]pyrrole-2-carbonyl]amino]-1,3-thiazol-4-yl]acetate is CCOC(=O)Cc1csc(NC(=O)c2cccn2Cc2ccc(F)cc2)n1.
What is the InChIKey of ethyl 2-[2-[[1-[(4-fluorophenyl)methyl]pyrrole-2-carbonyl]amino]-1,3-thiazol-4-yl]acetate?
The InChIKey is UKNHCBXVYZLLMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18FN3O3S/c1-2-26-17(24)10-15-12-27-19(21-15)22-18(25)16-4-3-9-23(16)11-13-5-7-14(20)8-6-13/h3-9,12H,2,10-11H2,1H3,(H,21,22,25).
What are the key properties of ethyl 2-[2-[[1-[(4-fluorophenyl)methyl]pyrrole-2-carbonyl]amino]-1,3-thiazol-4-yl]acetate?
ethyl 2-[2-[[1-[(4-fluorophenyl)methyl]pyrrole-2-carbonyl]amino]-1,3-thiazol-4-yl]acetate has a molecular weight of 387.44 g/mol, XLogP of 3.49, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[[1-[(4-fluorophenyl)methyl]pyrrole-2-carbonyl]amino]-1,3-thiazol-4-yl]acetate is sourced from PubChem (CID 59513989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).