5-(6-fluoro-1H-indol-4-yl)-3-[2-(methanesulfonamido)-1,3-benzothiazol-7-yl]-4-propan-2-yl-1H-pyrrole-2-carboxylic acid

C24H21FN4O4S2 — CID 146350269

IUPAC5-(6-fluoro-1H-indol-4-yl)-3-[2-(methanesulfonamido)-1,3-benzothiazol-7-yl]-4-propan-2-yl-1H-pyrrole-2-carboxylic acid
SMILESCC(C)c1c(-c2cc(F)cc3[nH]ccc23)[nH]c(C(=O)O)c1-c1cccc2nc(NS(C)(=O)=O)sc12
InChIInChI=1S/C24H21FN4O4S2/c1-11(2)18-19(14-5-4-6-16-22(14)34-24(27-16)29-35(3,32)33)21(23(30)31)28-20(18)15-9-12(25)10-17-13(15)7-8-26-17/h4-11,26,28H,1-3H3,(H,27,29)(H,30,31)
InChIKeySTOKHBVOEQKEMD-UHFFFAOYSA-N
MW512.59 g/mol
LogP5.77
Rot. Bonds6

About 5-(6-fluoro-1H-indol-4-yl)-3-[2-(methanesulfonamido)-1,3-benzothiazol-7-yl]-4-propan-2-yl-1H-pyrrole-2-carboxylic acid

5-(6-fluoro-1H-indol-4-yl)-3-[2-(methanesulfonamido)-1,3-benzothiazol-7-yl]-4-propan-2-yl-1H-pyrrole-2-carboxylic acid (PubChem CID 146350269) has the molecular formula C24H21FN4O4S2 and a molecular weight of 512.59 g/mol. Its IUPAC name is 5-(6-fluoro-1H-indol-4-yl)-3-[2-(methanesulfonamido)-1,3-benzothiazol-7-yl]-4-propan-2-yl-1H-pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name5-(6-fluoro-1H-indol-4-yl)-3-[2-(methanesulfonamido)-1,3-benzothiazol-7-yl]-4-propan-2-yl-1H-pyrrole-2-carboxylic acid
PubChem CID146350269
Molecular FormulaC24H21FN4O4S2
Molecular Weight512.59 g/mol
Exact Mass512.10
IUPAC Name5-(6-fluoro-1H-indol-4-yl)-3-[2-(methanesulfonamido)-1,3-benzothiazol-7-yl]-4-propan-2-yl-1H-pyrrole-2-carboxylic acid
SMILESCC(C)c1c(-c2cc(F)cc3[nH]ccc23)[nH]c(C(=O)O)c1-c1cccc2nc(NS(C)(=O)=O)sc12
InChIInChI=1S/C24H21FN4O4S2/c1-11(2)18-19(14-5-4-6-16-22(14)34-24(27-16)29-35(3,32)33)21(23(30)31)28-20(18)15-9-12(25)10-17-13(15)7-8-26-17/h4-11,26,28H,1-3H3,(H,27,29)(H,30,31)
InChIKeySTOKHBVOEQKEMD-UHFFFAOYSA-N
XLogP5.77
TPSA127.94 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.59
LogP ≤ 55.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(6-fluoro-1H-indol-4-yl)-3-[2-(methanesulfonamido)-1,3-benzothiazol-7-yl]-4-propan-2-yl-1H-pyrrole-2-carboxylic acid?
The IUPAC name of 5-(6-fluoro-1H-indol-4-yl)-3-[2-(methanesulfonamido)-1,3-benzothiazol-7-yl]-4-propan-2-yl-1H-pyrrole-2-carboxylic acid (CID 146350269) is 5-(6-fluoro-1H-indol-4-yl)-3-[2-(methanesulfonamido)-1,3-benzothiazol-7-yl]-4-propan-2-yl-1H-pyrrole-2-carboxylic acid.
What is the SMILES notation for 5-(6-fluoro-1H-indol-4-yl)-3-[2-(methanesulfonamido)-1,3-benzothiazol-7-yl]-4-propan-2-yl-1H-pyrrole-2-carboxylic acid?
The canonical SMILES for 5-(6-fluoro-1H-indol-4-yl)-3-[2-(methanesulfonamido)-1,3-benzothiazol-7-yl]-4-propan-2-yl-1H-pyrrole-2-carboxylic acid is CC(C)c1c(-c2cc(F)cc3[nH]ccc23)[nH]c(C(=O)O)c1-c1cccc2nc(NS(C)(=O)=O)sc12.
What is the InChIKey of 5-(6-fluoro-1H-indol-4-yl)-3-[2-(methanesulfonamido)-1,3-benzothiazol-7-yl]-4-propan-2-yl-1H-pyrrole-2-carboxylic acid?
The InChIKey is STOKHBVOEQKEMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21FN4O4S2/c1-11(2)18-19(14-5-4-6-16-22(14)34-24(27-16)29-35(3,32)33)21(23(30)31)28-20(18)15-9-12(25)10-17-13(15)7-8-26-17/h4-11,26,28H,1-3H3,(H,27,29)(H,30,31).
What are the key properties of 5-(6-fluoro-1H-indol-4-yl)-3-[2-(methanesulfonamido)-1,3-benzothiazol-7-yl]-4-propan-2-yl-1H-pyrrole-2-carboxylic acid?
5-(6-fluoro-1H-indol-4-yl)-3-[2-(methanesulfonamido)-1,3-benzothiazol-7-yl]-4-propan-2-yl-1H-pyrrole-2-carboxylic acid has a molecular weight of 512.59 g/mol, XLogP of 5.77, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(6-fluoro-1H-indol-4-yl)-3-[2-(methanesulfonamido)-1,3-benzothiazol-7-yl]-4-propan-2-yl-1H-pyrrole-2-carboxylic acid is sourced from PubChem (CID 146350269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).