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

C20H19F2N3O4S3 — CID 57476328

IUPAC[2-[7-[difluoromethyl(thiophen-2-ylsulfonyl)amino]-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl] butanoate
SMILESCCCC(=O)OC1CN=C(c2cc3cccc(N(C(F)F)S(=O)(=O)c4cccs4)c3[nH]2)S1
InChIInChI=1S/C20H19F2N3O4S3/c1-2-5-15(26)29-16-11-23-19(31-16)13-10-12-6-3-7-14(18(12)24-13)25(20(21)22)32(27,28)17-8-4-9-30-17/h3-4,6-10,16,20,24H,2,5,11H2,1H3
InChIKeyIRKCBHSXPHWOFD-UHFFFAOYSA-N
MW499.59 g/mol
LogP4.81
Rot. Bonds8

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

[2-[7-[difluoromethyl(thiophen-2-ylsulfonyl)amino]-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl] butanoate (PubChem CID 57476328) has the molecular formula C20H19F2N3O4S3 and a molecular weight of 499.59 g/mol. Its IUPAC name is [2-[7-[difluoromethyl(thiophen-2-ylsulfonyl)amino]-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl] butanoate.

Molecular Properties

Compound Name[2-[7-[difluoromethyl(thiophen-2-ylsulfonyl)amino]-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl] butanoate
PubChem CID57476328
Molecular FormulaC20H19F2N3O4S3
Molecular Weight499.59 g/mol
Exact Mass499.05
IUPAC Name[2-[7-[difluoromethyl(thiophen-2-ylsulfonyl)amino]-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl] butanoate
SMILESCCCC(=O)OC1CN=C(c2cc3cccc(N(C(F)F)S(=O)(=O)c4cccs4)c3[nH]2)S1
InChIInChI=1S/C20H19F2N3O4S3/c1-2-5-15(26)29-16-11-23-19(31-16)13-10-12-6-3-7-14(18(12)24-13)25(20(21)22)32(27,28)17-8-4-9-30-17/h3-4,6-10,16,20,24H,2,5,11H2,1H3
InChIKeyIRKCBHSXPHWOFD-UHFFFAOYSA-N
XLogP4.81
TPSA91.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.59
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Analyze [2-[7-[difluoromethyl(thiophen-2-ylsulfonyl)amino]-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl] butanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [2-[7-[difluoromethyl(thiophen-2-ylsulfonyl)amino]-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl] butanoate?
The IUPAC name of [2-[7-[difluoromethyl(thiophen-2-ylsulfonyl)amino]-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl] butanoate (CID 57476328) is [2-[7-[difluoromethyl(thiophen-2-ylsulfonyl)amino]-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl] butanoate.
What is the SMILES notation for [2-[7-[difluoromethyl(thiophen-2-ylsulfonyl)amino]-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl] butanoate?
The canonical SMILES for [2-[7-[difluoromethyl(thiophen-2-ylsulfonyl)amino]-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl] butanoate is CCCC(=O)OC1CN=C(c2cc3cccc(N(C(F)F)S(=O)(=O)c4cccs4)c3[nH]2)S1.
What is the InChIKey of [2-[7-[difluoromethyl(thiophen-2-ylsulfonyl)amino]-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl] butanoate?
The InChIKey is IRKCBHSXPHWOFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F2N3O4S3/c1-2-5-15(26)29-16-11-23-19(31-16)13-10-12-6-3-7-14(18(12)24-13)25(20(21)22)32(27,28)17-8-4-9-30-17/h3-4,6-10,16,20,24H,2,5,11H2,1H3.
What are the key properties of [2-[7-[difluoromethyl(thiophen-2-ylsulfonyl)amino]-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl] butanoate?
[2-[7-[difluoromethyl(thiophen-2-ylsulfonyl)amino]-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl] butanoate has a molecular weight of 499.59 g/mol, XLogP of 4.81, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[7-[difluoromethyl(thiophen-2-ylsulfonyl)amino]-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl] butanoate is sourced from PubChem (CID 57476328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).