1-[2-[[hydroxy(methyl)boranyl]amino]-1,3-thiazol-4-yl]-3-oxocyclopentane-1-carboxylic acid

C10H13BN2O4S — CID 59735046

IUPAC1-[2-[[hydroxy(methyl)boranyl]amino]-1,3-thiazol-4-yl]-3-oxocyclopentane-1-carboxylic acid
SMILESCB(O)Nc1nc(C2(C(=O)O)CCC(=O)C2)cs1
InChIInChI=1S/C10H13BN2O4S/c1-11(17)13-9-12-7(5-18-9)10(8(15)16)3-2-6(14)4-10/h5,17H,2-4H2,1H3,(H,12,13)(H,15,16)
InChIKeyYMICXULUELWXKE-UHFFFAOYSA-N
MW268.10 g/mol
LogP0.74
Rot. Bonds4

About 1-[2-[[hydroxy(methyl)boranyl]amino]-1,3-thiazol-4-yl]-3-oxocyclopentane-1-carboxylic acid

1-[2-[[hydroxy(methyl)boranyl]amino]-1,3-thiazol-4-yl]-3-oxocyclopentane-1-carboxylic acid (PubChem CID 59735046) has the molecular formula C10H13BN2O4S and a molecular weight of 268.10 g/mol. Its IUPAC name is 1-[2-[[hydroxy(methyl)boranyl]amino]-1,3-thiazol-4-yl]-3-oxocyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name1-[2-[[hydroxy(methyl)boranyl]amino]-1,3-thiazol-4-yl]-3-oxocyclopentane-1-carboxylic acid
PubChem CID59735046
Molecular FormulaC10H13BN2O4S
Molecular Weight268.10 g/mol
Exact Mass268.07
IUPAC Name1-[2-[[hydroxy(methyl)boranyl]amino]-1,3-thiazol-4-yl]-3-oxocyclopentane-1-carboxylic acid
SMILESCB(O)Nc1nc(C2(C(=O)O)CCC(=O)C2)cs1
InChIInChI=1S/C10H13BN2O4S/c1-11(17)13-9-12-7(5-18-9)10(8(15)16)3-2-6(14)4-10/h5,17H,2-4H2,1H3,(H,12,13)(H,15,16)
InChIKeyYMICXULUELWXKE-UHFFFAOYSA-N
XLogP0.74
TPSA99.52 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.10
LogP ≤ 50.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

1-(2-Methyl-1,3-thiazol-4-yl)-3-oxocyclopentane-1-carboxylic acid
CID 58654160
1-(2-((Tert-butoxycarbonyl)amino)thiazol-4-yl)-3-oxocyclopentane-1-carboxylic acid
CID 59735021
Ethyl 1-(2-((tert-butoxycarbonyl)amino)thiazol-4-yl)-3-oxocyclopentane-1-carboxylate
CID 59735047
N-[4-(1-ethoxycarbonyl-3-oxocyclopentyl)-1,3-thiazol-2-yl]-methylboronamidic acid
CID 59735061
Ethane;ethyl 1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-3-oxocyclopentane-1-carboxylate
CID 142892430
2-(2-Amino-1,3-thiazol-4-yl)-2-butylpentanedioic acid
CID 5040946
(2S)-2-(2-amino-1,3-thiazol-4-yl)-2-butylpentanedioic acid
CID 25900403
(2R)-2-(2-amino-1,3-thiazol-4-yl)-2-butylpentanedioic acid
CID 25900406

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[hydroxy(methyl)boranyl]amino]-1,3-thiazol-4-yl]-3-oxocyclopentane-1-carboxylic acid?
The IUPAC name of 1-[2-[[hydroxy(methyl)boranyl]amino]-1,3-thiazol-4-yl]-3-oxocyclopentane-1-carboxylic acid (CID 59735046) is 1-[2-[[hydroxy(methyl)boranyl]amino]-1,3-thiazol-4-yl]-3-oxocyclopentane-1-carboxylic acid.
What is the SMILES notation for 1-[2-[[hydroxy(methyl)boranyl]amino]-1,3-thiazol-4-yl]-3-oxocyclopentane-1-carboxylic acid?
The canonical SMILES for 1-[2-[[hydroxy(methyl)boranyl]amino]-1,3-thiazol-4-yl]-3-oxocyclopentane-1-carboxylic acid is CB(O)Nc1nc(C2(C(=O)O)CCC(=O)C2)cs1.
What is the InChIKey of 1-[2-[[hydroxy(methyl)boranyl]amino]-1,3-thiazol-4-yl]-3-oxocyclopentane-1-carboxylic acid?
The InChIKey is YMICXULUELWXKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13BN2O4S/c1-11(17)13-9-12-7(5-18-9)10(8(15)16)3-2-6(14)4-10/h5,17H,2-4H2,1H3,(H,12,13)(H,15,16).
What are the key properties of 1-[2-[[hydroxy(methyl)boranyl]amino]-1,3-thiazol-4-yl]-3-oxocyclopentane-1-carboxylic acid?
1-[2-[[hydroxy(methyl)boranyl]amino]-1,3-thiazol-4-yl]-3-oxocyclopentane-1-carboxylic acid has a molecular weight of 268.10 g/mol, XLogP of 0.74, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[hydroxy(methyl)boranyl]amino]-1,3-thiazol-4-yl]-3-oxocyclopentane-1-carboxylic acid is sourced from PubChem (CID 59735046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).