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

C18H17FN4O3S3 — CID 57476406

IUPAC2-[2-[3-fluoro-7-[methyl(thiophen-2-ylsulfonyl)amino]-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl]acetamide
SMILESCN(c1cccc2c(F)c(C3=NCC(CC(N)=O)S3)[nH]c12)S(=O)(=O)c1cccs1
InChIInChI=1S/C18H17FN4O3S3/c1-23(29(25,26)14-6-3-7-27-14)12-5-2-4-11-15(19)17(22-16(11)12)18-21-9-10(28-18)8-13(20)24/h2-7,10,22H,8-9H2,1H3,(H2,20,24)
InChIKeyJJTSDUUXSHWYQL-UHFFFAOYSA-N
MW452.56 g/mol
LogP2.93
Rot. Bonds6

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

2-[2-[3-fluoro-7-[methyl(thiophen-2-ylsulfonyl)amino]-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl]acetamide (PubChem CID 57476406) has the molecular formula C18H17FN4O3S3 and a molecular weight of 452.56 g/mol. Its IUPAC name is 2-[2-[3-fluoro-7-[methyl(thiophen-2-ylsulfonyl)amino]-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl]acetamide.

Molecular Properties

Compound Name2-[2-[3-fluoro-7-[methyl(thiophen-2-ylsulfonyl)amino]-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl]acetamide
PubChem CID57476406
Molecular FormulaC18H17FN4O3S3
Molecular Weight452.56 g/mol
Exact Mass452.04
IUPAC Name2-[2-[3-fluoro-7-[methyl(thiophen-2-ylsulfonyl)amino]-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl]acetamide
SMILESCN(c1cccc2c(F)c(C3=NCC(CC(N)=O)S3)[nH]c12)S(=O)(=O)c1cccs1
InChIInChI=1S/C18H17FN4O3S3/c1-23(29(25,26)14-6-3-7-27-14)12-5-2-4-11-15(19)17(22-16(11)12)18-21-9-10(28-18)8-13(20)24/h2-7,10,22H,8-9H2,1H3,(H2,20,24)
InChIKeyJJTSDUUXSHWYQL-UHFFFAOYSA-N
XLogP2.93
TPSA108.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.56
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-fluoro-7-[methyl(thiophen-2-ylsulfonyl)amino]-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl]acetamide?
The IUPAC name of 2-[2-[3-fluoro-7-[methyl(thiophen-2-ylsulfonyl)amino]-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl]acetamide (CID 57476406) is 2-[2-[3-fluoro-7-[methyl(thiophen-2-ylsulfonyl)amino]-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl]acetamide.
What is the SMILES notation for 2-[2-[3-fluoro-7-[methyl(thiophen-2-ylsulfonyl)amino]-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl]acetamide?
The canonical SMILES for 2-[2-[3-fluoro-7-[methyl(thiophen-2-ylsulfonyl)amino]-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl]acetamide is CN(c1cccc2c(F)c(C3=NCC(CC(N)=O)S3)[nH]c12)S(=O)(=O)c1cccs1.
What is the InChIKey of 2-[2-[3-fluoro-7-[methyl(thiophen-2-ylsulfonyl)amino]-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl]acetamide?
The InChIKey is JJTSDUUXSHWYQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17FN4O3S3/c1-23(29(25,26)14-6-3-7-27-14)12-5-2-4-11-15(19)17(22-16(11)12)18-21-9-10(28-18)8-13(20)24/h2-7,10,22H,8-9H2,1H3,(H2,20,24).
What are the key properties of 2-[2-[3-fluoro-7-[methyl(thiophen-2-ylsulfonyl)amino]-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl]acetamide?
2-[2-[3-fluoro-7-[methyl(thiophen-2-ylsulfonyl)amino]-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl]acetamide has a molecular weight of 452.56 g/mol, XLogP of 2.93, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3-fluoro-7-[methyl(thiophen-2-ylsulfonyl)amino]-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl]acetamide is sourced from PubChem (CID 57476406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).