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

C18H16FN3O4S3 — CID 57476405

IUPAC[2-[3-fluoro-7-[methyl(thiophen-2-ylsulfonyl)amino]-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl] acetate
SMILESCC(=O)OC1CN=C(c2[nH]c3c(N(C)S(=O)(=O)c4cccs4)cccc3c2F)S1
InChIInChI=1S/C18H16FN3O4S3/c1-10(23)26-13-9-20-18(28-13)17-15(19)11-5-3-6-12(16(11)21-17)22(2)29(24,25)14-7-4-8-27-14/h3-8,13,21H,9H2,1-2H3
InChIKeyCERCCGJMGVMVPN-UHFFFAOYSA-N
MW453.54 g/mol
LogP3.58
Rot. Bonds5

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

[2-[3-fluoro-7-[methyl(thiophen-2-ylsulfonyl)amino]-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl] acetate (PubChem CID 57476405) has the molecular formula C18H16FN3O4S3 and a molecular weight of 453.54 g/mol. Its IUPAC name is [2-[3-fluoro-7-[methyl(thiophen-2-ylsulfonyl)amino]-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl] acetate.

Molecular Properties

Compound Name[2-[3-fluoro-7-[methyl(thiophen-2-ylsulfonyl)amino]-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl] acetate
PubChem CID57476405
Molecular FormulaC18H16FN3O4S3
Molecular Weight453.54 g/mol
Exact Mass453.03
IUPAC Name[2-[3-fluoro-7-[methyl(thiophen-2-ylsulfonyl)amino]-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl] acetate
SMILESCC(=O)OC1CN=C(c2[nH]c3c(N(C)S(=O)(=O)c4cccs4)cccc3c2F)S1
InChIInChI=1S/C18H16FN3O4S3/c1-10(23)26-13-9-20-18(28-13)17-15(19)11-5-3-6-12(16(11)21-17)22(2)29(24,25)14-7-4-8-27-14/h3-8,13,21H,9H2,1-2H3
InChIKeyCERCCGJMGVMVPN-UHFFFAOYSA-N
XLogP3.58
TPSA91.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.54
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [2-[3-fluoro-7-[methyl(thiophen-2-ylsulfonyl)amino]-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl] acetate?
The IUPAC name of [2-[3-fluoro-7-[methyl(thiophen-2-ylsulfonyl)amino]-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl] acetate (CID 57476405) is [2-[3-fluoro-7-[methyl(thiophen-2-ylsulfonyl)amino]-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl] acetate.
What is the SMILES notation for [2-[3-fluoro-7-[methyl(thiophen-2-ylsulfonyl)amino]-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl] acetate?
The canonical SMILES for [2-[3-fluoro-7-[methyl(thiophen-2-ylsulfonyl)amino]-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl] acetate is CC(=O)OC1CN=C(c2[nH]c3c(N(C)S(=O)(=O)c4cccs4)cccc3c2F)S1.
What is the InChIKey of [2-[3-fluoro-7-[methyl(thiophen-2-ylsulfonyl)amino]-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl] acetate?
The InChIKey is CERCCGJMGVMVPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16FN3O4S3/c1-10(23)26-13-9-20-18(28-13)17-15(19)11-5-3-6-12(16(11)21-17)22(2)29(24,25)14-7-4-8-27-14/h3-8,13,21H,9H2,1-2H3.
What are the key properties of [2-[3-fluoro-7-[methyl(thiophen-2-ylsulfonyl)amino]-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl] acetate?
[2-[3-fluoro-7-[methyl(thiophen-2-ylsulfonyl)amino]-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl] acetate has a molecular weight of 453.54 g/mol, XLogP of 3.58, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-fluoro-7-[methyl(thiophen-2-ylsulfonyl)amino]-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl] acetate is sourced from PubChem (CID 57476405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).