5-[(3S)-3-phenylpentanoyl]-1,3-dihydropyrrolo[1,2-c][1,3]thiazole-7-carboxylic acid

C18H19NO3S — CID 158624142

IUPAC5-[(3S)-3-phenylpentanoyl]-1,3-dihydropyrrolo[1,2-c][1,3]thiazole-7-carboxylic acid
SMILESCC[C@@H](CC(=O)c1cc(C(=O)O)c2n1CSC2)c1ccccc1
InChIInChI=1S/C18H19NO3S/c1-2-12(13-6-4-3-5-7-13)8-17(20)15-9-14(18(21)22)16-10-23-11-19(15)16/h3-7,9,12H,2,8,10-11H2,1H3,(H,21,22)/t12-/m0/s1
InChIKeyHYJLXMIHYVHNRS-LBPRGKRZSA-N
MW329.42 g/mol
LogP4.16
Rot. Bonds6

About 5-[(3S)-3-phenylpentanoyl]-1,3-dihydropyrrolo[1,2-c][1,3]thiazole-7-carboxylic acid

5-[(3S)-3-phenylpentanoyl]-1,3-dihydropyrrolo[1,2-c][1,3]thiazole-7-carboxylic acid (PubChem CID 158624142) has the molecular formula C18H19NO3S and a molecular weight of 329.42 g/mol. Its IUPAC name is 5-[(3S)-3-phenylpentanoyl]-1,3-dihydropyrrolo[1,2-c][1,3]thiazole-7-carboxylic acid.

Molecular Properties

Compound Name5-[(3S)-3-phenylpentanoyl]-1,3-dihydropyrrolo[1,2-c][1,3]thiazole-7-carboxylic acid
PubChem CID158624142
Molecular FormulaC18H19NO3S
Molecular Weight329.42 g/mol
Exact Mass329.11
IUPAC Name5-[(3S)-3-phenylpentanoyl]-1,3-dihydropyrrolo[1,2-c][1,3]thiazole-7-carboxylic acid
SMILESCC[C@@H](CC(=O)c1cc(C(=O)O)c2n1CSC2)c1ccccc1
InChIInChI=1S/C18H19NO3S/c1-2-12(13-6-4-3-5-7-13)8-17(20)15-9-14(18(21)22)16-10-23-11-19(15)16/h3-7,9,12H,2,8,10-11H2,1H3,(H,21,22)/t12-/m0/s1
InChIKeyHYJLXMIHYVHNRS-LBPRGKRZSA-N
XLogP4.16
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.42
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[(3S)-3-phenylpentanoyl]-1,3-dihydropyrrolo[1,2-c][1,3]thiazole-7-carboxylic acid?
The IUPAC name of 5-[(3S)-3-phenylpentanoyl]-1,3-dihydropyrrolo[1,2-c][1,3]thiazole-7-carboxylic acid (CID 158624142) is 5-[(3S)-3-phenylpentanoyl]-1,3-dihydropyrrolo[1,2-c][1,3]thiazole-7-carboxylic acid.
What is the SMILES notation for 5-[(3S)-3-phenylpentanoyl]-1,3-dihydropyrrolo[1,2-c][1,3]thiazole-7-carboxylic acid?
The canonical SMILES for 5-[(3S)-3-phenylpentanoyl]-1,3-dihydropyrrolo[1,2-c][1,3]thiazole-7-carboxylic acid is CC[C@@H](CC(=O)c1cc(C(=O)O)c2n1CSC2)c1ccccc1.
What is the InChIKey of 5-[(3S)-3-phenylpentanoyl]-1,3-dihydropyrrolo[1,2-c][1,3]thiazole-7-carboxylic acid?
The InChIKey is HYJLXMIHYVHNRS-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H19NO3S/c1-2-12(13-6-4-3-5-7-13)8-17(20)15-9-14(18(21)22)16-10-23-11-19(15)16/h3-7,9,12H,2,8,10-11H2,1H3,(H,21,22)/t12-/m0/s1.
What are the key properties of 5-[(3S)-3-phenylpentanoyl]-1,3-dihydropyrrolo[1,2-c][1,3]thiazole-7-carboxylic acid?
5-[(3S)-3-phenylpentanoyl]-1,3-dihydropyrrolo[1,2-c][1,3]thiazole-7-carboxylic acid has a molecular weight of 329.42 g/mol, XLogP of 4.16, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3S)-3-phenylpentanoyl]-1,3-dihydropyrrolo[1,2-c][1,3]thiazole-7-carboxylic acid is sourced from PubChem (CID 158624142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).