2-[2-[(5R)-2-oxo-5-[(pentan-3-ylamino)methyl]pyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid

C16H25N3O3S2 — CID 67409742

IUPAC2-[2-[(5R)-2-oxo-5-[(pentan-3-ylamino)methyl]pyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid
SMILESCCC(CC)NC[C@H]1CCC(=O)N1CCSc1nc(C(=O)O)cs1
InChIInChI=1S/C16H25N3O3S2/c1-3-11(4-2)17-9-12-5-6-14(20)19(12)7-8-23-16-18-13(10-24-16)15(21)22/h10-12,17H,3-9H2,1-2H3,(H,21,22)/t12-/m1/s1
InChIKeyBCBGQFLMFXQWSC-GFCCVEGCSA-N
MW371.53 g/mol
LogP2.70
Rot. Bonds10

About 2-[2-[(5R)-2-oxo-5-[(pentan-3-ylamino)methyl]pyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid

2-[2-[(5R)-2-oxo-5-[(pentan-3-ylamino)methyl]pyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 67409742) has the molecular formula C16H25N3O3S2 and a molecular weight of 371.53 g/mol. Its IUPAC name is 2-[2-[(5R)-2-oxo-5-[(pentan-3-ylamino)methyl]pyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[2-[(5R)-2-oxo-5-[(pentan-3-ylamino)methyl]pyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid
PubChem CID67409742
Molecular FormulaC16H25N3O3S2
Molecular Weight371.53 g/mol
Exact Mass371.13
IUPAC Name2-[2-[(5R)-2-oxo-5-[(pentan-3-ylamino)methyl]pyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid
SMILESCCC(CC)NC[C@H]1CCC(=O)N1CCSc1nc(C(=O)O)cs1
InChIInChI=1S/C16H25N3O3S2/c1-3-11(4-2)17-9-12-5-6-14(20)19(12)7-8-23-16-18-13(10-24-16)15(21)22/h10-12,17H,3-9H2,1-2H3,(H,21,22)/t12-/m1/s1
InChIKeyBCBGQFLMFXQWSC-GFCCVEGCSA-N
XLogP2.70
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.53
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(5R)-2-oxo-5-[(pentan-3-ylamino)methyl]pyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[2-[(5R)-2-oxo-5-[(pentan-3-ylamino)methyl]pyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid (CID 67409742) is 2-[2-[(5R)-2-oxo-5-[(pentan-3-ylamino)methyl]pyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[2-[(5R)-2-oxo-5-[(pentan-3-ylamino)methyl]pyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[2-[(5R)-2-oxo-5-[(pentan-3-ylamino)methyl]pyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid is CCC(CC)NC[C@H]1CCC(=O)N1CCSc1nc(C(=O)O)cs1.
What is the InChIKey of 2-[2-[(5R)-2-oxo-5-[(pentan-3-ylamino)methyl]pyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is BCBGQFLMFXQWSC-GFCCVEGCSA-N. The full InChI is InChI=1S/C16H25N3O3S2/c1-3-11(4-2)17-9-12-5-6-14(20)19(12)7-8-23-16-18-13(10-24-16)15(21)22/h10-12,17H,3-9H2,1-2H3,(H,21,22)/t12-/m1/s1.
What are the key properties of 2-[2-[(5R)-2-oxo-5-[(pentan-3-ylamino)methyl]pyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid?
2-[2-[(5R)-2-oxo-5-[(pentan-3-ylamino)methyl]pyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 371.53 g/mol, XLogP of 2.70, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(5R)-2-oxo-5-[(pentan-3-ylamino)methyl]pyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 67409742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).