2-[2-[1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl]sulfanyl-1,3-thiazol-4-yl]acetic acid

C17H16N2O3S2 — CID 17434552

IUPAC2-[2-[1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl]sulfanyl-1,3-thiazol-4-yl]acetic acid
SMILESCc1[nH]c2ccccc2c1C(=O)C(C)Sc1nc(CC(=O)O)cs1
InChIInChI=1S/C17H16N2O3S2/c1-9-15(12-5-3-4-6-13(12)18-9)16(22)10(2)24-17-19-11(8-23-17)7-14(20)21/h3-6,8,10,18H,7H2,1-2H3,(H,20,21)
InChIKeyBHZACHUDNTXNCX-UHFFFAOYSA-N
MW360.46 g/mol
LogP3.92
Rot. Bonds6

About 2-[2-[1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl]sulfanyl-1,3-thiazol-4-yl]acetic acid

2-[2-[1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl]sulfanyl-1,3-thiazol-4-yl]acetic acid (PubChem CID 17434552) has the molecular formula C17H16N2O3S2 and a molecular weight of 360.46 g/mol. Its IUPAC name is 2-[2-[1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl]sulfanyl-1,3-thiazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl]sulfanyl-1,3-thiazol-4-yl]acetic acid
PubChem CID17434552
Molecular FormulaC17H16N2O3S2
Molecular Weight360.46 g/mol
Exact Mass360.06
IUPAC Name2-[2-[1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl]sulfanyl-1,3-thiazol-4-yl]acetic acid
SMILESCc1[nH]c2ccccc2c1C(=O)C(C)Sc1nc(CC(=O)O)cs1
InChIInChI=1S/C17H16N2O3S2/c1-9-15(12-5-3-4-6-13(12)18-9)16(22)10(2)24-17-19-11(8-23-17)7-14(20)21/h3-6,8,10,18H,7H2,1-2H3,(H,20,21)
InChIKeyBHZACHUDNTXNCX-UHFFFAOYSA-N
XLogP3.92
TPSA83.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.46
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[2-[1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl]sulfanyl-1,3-thiazol-4-yl]acetic acid with MolForge

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Related Compounds

(2S)-2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(2-methyl-1H-indol-3-yl)propan-1-one
CID 8633540
(2S)-2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(2-methyl-1H-indol-3-yl)propan-1-one
CID 9327457
(2R)-2-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]-1-(2-methyl-1H-indol-3-yl)propan-1-one
CID 7600434
3-[(2R)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl]sulfanylpropanoic acid
CID 26682279
3-[(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl]sulfanylpropanoic acid
CID 26682281
(2S)-1-(2-methyl-1H-indol-3-yl)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propan-1-one
CID 7457025
4-amino-2-[(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl]sulfanyl-1H-pyrimidin-6-one
CID 135739724
1-(2-methyl-1H-indol-3-yl)-2-[[5-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
CID 16607527
(2S)-2-chloro-1-(2-methyl-1H-indol-3-yl)propan-1-one
CID 2405282
(2R)-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-(2-methyl-1H-indol-3-yl)propan-1-one
CID 7625622
(2S)-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(2-methyl-1H-indol-3-yl)propan-1-one
CID 7266216
4-benzyl-3-[(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl]sulfanyl-1H-1,2,4-triazol-5-one
CID 27348189

Frequently Asked Questions

What is the IUPAC name of 2-[2-[1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl]sulfanyl-1,3-thiazol-4-yl]acetic acid?
The IUPAC name of 2-[2-[1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl]sulfanyl-1,3-thiazol-4-yl]acetic acid (CID 17434552) is 2-[2-[1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl]sulfanyl-1,3-thiazol-4-yl]acetic acid.
What is the SMILES notation for 2-[2-[1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl]sulfanyl-1,3-thiazol-4-yl]acetic acid?
The canonical SMILES for 2-[2-[1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl]sulfanyl-1,3-thiazol-4-yl]acetic acid is Cc1[nH]c2ccccc2c1C(=O)C(C)Sc1nc(CC(=O)O)cs1.
What is the InChIKey of 2-[2-[1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl]sulfanyl-1,3-thiazol-4-yl]acetic acid?
The InChIKey is BHZACHUDNTXNCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O3S2/c1-9-15(12-5-3-4-6-13(12)18-9)16(22)10(2)24-17-19-11(8-23-17)7-14(20)21/h3-6,8,10,18H,7H2,1-2H3,(H,20,21).
What are the key properties of 2-[2-[1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl]sulfanyl-1,3-thiazol-4-yl]acetic acid?
2-[2-[1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl]sulfanyl-1,3-thiazol-4-yl]acetic acid has a molecular weight of 360.46 g/mol, XLogP of 3.92, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl]sulfanyl-1,3-thiazol-4-yl]acetic acid is sourced from PubChem (CID 17434552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).