2-[[2-[2-[1-(cyclopropylmethyl)-6-fluoroindol-3-yl]-2-oxoethyl]-1,3-thiazol-5-yl]sulfanyl]acetic acid

C19H17FN2O3S2 — CID 58217456

IUPAC2-[[2-[2-[1-(cyclopropylmethyl)-6-fluoroindol-3-yl]-2-oxoethyl]-1,3-thiazol-5-yl]sulfanyl]acetic acid
SMILESO=C(O)CSc1cnc(CC(=O)c2cn(CC3CC3)c3cc(F)ccc23)s1
InChIInChI=1S/C19H17FN2O3S2/c20-12-3-4-13-14(9-22(15(13)5-12)8-11-1-2-11)16(23)6-17-21-7-19(27-17)26-10-18(24)25/h3-5,7,9,11H,1-2,6,8,10H2,(H,24,25)
InChIKeyPOPDXAXZDLADAX-UHFFFAOYSA-N
MW404.49 g/mol
LogP4.25
Rot. Bonds8

About 2-[[2-[2-[1-(cyclopropylmethyl)-6-fluoroindol-3-yl]-2-oxoethyl]-1,3-thiazol-5-yl]sulfanyl]acetic acid

2-[[2-[2-[1-(cyclopropylmethyl)-6-fluoroindol-3-yl]-2-oxoethyl]-1,3-thiazol-5-yl]sulfanyl]acetic acid (PubChem CID 58217456) has the molecular formula C19H17FN2O3S2 and a molecular weight of 404.49 g/mol. Its IUPAC name is 2-[[2-[2-[1-(cyclopropylmethyl)-6-fluoroindol-3-yl]-2-oxoethyl]-1,3-thiazol-5-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[2-[2-[1-(cyclopropylmethyl)-6-fluoroindol-3-yl]-2-oxoethyl]-1,3-thiazol-5-yl]sulfanyl]acetic acid
PubChem CID58217456
Molecular FormulaC19H17FN2O3S2
Molecular Weight404.49 g/mol
Exact Mass404.07
IUPAC Name2-[[2-[2-[1-(cyclopropylmethyl)-6-fluoroindol-3-yl]-2-oxoethyl]-1,3-thiazol-5-yl]sulfanyl]acetic acid
SMILESO=C(O)CSc1cnc(CC(=O)c2cn(CC3CC3)c3cc(F)ccc23)s1
InChIInChI=1S/C19H17FN2O3S2/c20-12-3-4-13-14(9-22(15(13)5-12)8-11-1-2-11)16(23)6-17-21-7-19(27-17)26-10-18(24)25/h3-5,7,9,11H,1-2,6,8,10H2,(H,24,25)
InChIKeyPOPDXAXZDLADAX-UHFFFAOYSA-N
XLogP4.25
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.49
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[2-[1-(cyclopropylmethyl)-6-fluoroindol-3-yl]-2-oxoethyl]-1,3-thiazol-5-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[2-[2-[1-(cyclopropylmethyl)-6-fluoroindol-3-yl]-2-oxoethyl]-1,3-thiazol-5-yl]sulfanyl]acetic acid (CID 58217456) is 2-[[2-[2-[1-(cyclopropylmethyl)-6-fluoroindol-3-yl]-2-oxoethyl]-1,3-thiazol-5-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[2-[2-[1-(cyclopropylmethyl)-6-fluoroindol-3-yl]-2-oxoethyl]-1,3-thiazol-5-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[2-[2-[1-(cyclopropylmethyl)-6-fluoroindol-3-yl]-2-oxoethyl]-1,3-thiazol-5-yl]sulfanyl]acetic acid is O=C(O)CSc1cnc(CC(=O)c2cn(CC3CC3)c3cc(F)ccc23)s1.
What is the InChIKey of 2-[[2-[2-[1-(cyclopropylmethyl)-6-fluoroindol-3-yl]-2-oxoethyl]-1,3-thiazol-5-yl]sulfanyl]acetic acid?
The InChIKey is POPDXAXZDLADAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17FN2O3S2/c20-12-3-4-13-14(9-22(15(13)5-12)8-11-1-2-11)16(23)6-17-21-7-19(27-17)26-10-18(24)25/h3-5,7,9,11H,1-2,6,8,10H2,(H,24,25).
What are the key properties of 2-[[2-[2-[1-(cyclopropylmethyl)-6-fluoroindol-3-yl]-2-oxoethyl]-1,3-thiazol-5-yl]sulfanyl]acetic acid?
2-[[2-[2-[1-(cyclopropylmethyl)-6-fluoroindol-3-yl]-2-oxoethyl]-1,3-thiazol-5-yl]sulfanyl]acetic acid has a molecular weight of 404.49 g/mol, XLogP of 4.25, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[2-[1-(cyclopropylmethyl)-6-fluoroindol-3-yl]-2-oxoethyl]-1,3-thiazol-5-yl]sulfanyl]acetic acid is sourced from PubChem (CID 58217456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).