[2-[7-[2-fluoroethyl(thiophen-2-ylsulfonyl)amino]-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl] acetate

C19H18FN3O4S3 — CID 57476330

IUPAC[2-[7-[2-fluoroethyl(thiophen-2-ylsulfonyl)amino]-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl] acetate
SMILESCC(=O)OC1CN=C(c2cc3cccc(N(CCF)S(=O)(=O)c4cccs4)c3[nH]2)S1
InChIInChI=1S/C19H18FN3O4S3/c1-12(24)27-16-11-21-19(29-16)14-10-13-4-2-5-15(18(13)22-14)23(8-7-20)30(25,26)17-6-3-9-28-17/h2-6,9-10,16,22H,7-8,11H2,1H3
InChIKeyNIAAFLXXNAMLRY-UHFFFAOYSA-N
MW467.57 g/mol
LogP3.78
Rot. Bonds7

About [2-[7-[2-fluoroethyl(thiophen-2-ylsulfonyl)amino]-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl] acetate

[2-[7-[2-fluoroethyl(thiophen-2-ylsulfonyl)amino]-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl] acetate (PubChem CID 57476330) has the molecular formula C19H18FN3O4S3 and a molecular weight of 467.57 g/mol. Its IUPAC name is [2-[7-[2-fluoroethyl(thiophen-2-ylsulfonyl)amino]-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl] acetate.

Molecular Properties

Compound Name[2-[7-[2-fluoroethyl(thiophen-2-ylsulfonyl)amino]-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl] acetate
PubChem CID57476330
Molecular FormulaC19H18FN3O4S3
Molecular Weight467.57 g/mol
Exact Mass467.04
IUPAC Name[2-[7-[2-fluoroethyl(thiophen-2-ylsulfonyl)amino]-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl] acetate
SMILESCC(=O)OC1CN=C(c2cc3cccc(N(CCF)S(=O)(=O)c4cccs4)c3[nH]2)S1
InChIInChI=1S/C19H18FN3O4S3/c1-12(24)27-16-11-21-19(29-16)14-10-13-4-2-5-15(18(13)22-14)23(8-7-20)30(25,26)17-6-3-9-28-17/h2-6,9-10,16,22H,7-8,11H2,1H3
InChIKeyNIAAFLXXNAMLRY-UHFFFAOYSA-N
XLogP3.78
TPSA91.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.57
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [2-[7-[2-fluoroethyl(thiophen-2-ylsulfonyl)amino]-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl] acetate?
The IUPAC name of [2-[7-[2-fluoroethyl(thiophen-2-ylsulfonyl)amino]-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl] acetate (CID 57476330) is [2-[7-[2-fluoroethyl(thiophen-2-ylsulfonyl)amino]-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl] acetate.
What is the SMILES notation for [2-[7-[2-fluoroethyl(thiophen-2-ylsulfonyl)amino]-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl] acetate?
The canonical SMILES for [2-[7-[2-fluoroethyl(thiophen-2-ylsulfonyl)amino]-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl] acetate is CC(=O)OC1CN=C(c2cc3cccc(N(CCF)S(=O)(=O)c4cccs4)c3[nH]2)S1.
What is the InChIKey of [2-[7-[2-fluoroethyl(thiophen-2-ylsulfonyl)amino]-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl] acetate?
The InChIKey is NIAAFLXXNAMLRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18FN3O4S3/c1-12(24)27-16-11-21-19(29-16)14-10-13-4-2-5-15(18(13)22-14)23(8-7-20)30(25,26)17-6-3-9-28-17/h2-6,9-10,16,22H,7-8,11H2,1H3.
What are the key properties of [2-[7-[2-fluoroethyl(thiophen-2-ylsulfonyl)amino]-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl] acetate?
[2-[7-[2-fluoroethyl(thiophen-2-ylsulfonyl)amino]-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl] acetate has a molecular weight of 467.57 g/mol, XLogP of 3.78, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[7-[2-fluoroethyl(thiophen-2-ylsulfonyl)amino]-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl] acetate is sourced from PubChem (CID 57476330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).