[4-[3-cyclopentyl-1-oxo-1-(1,3-thiazol-2-ylamino)propan-2-yl]-2-(hydroxyamino)phenyl]methanesulfinate

C18H22N3O4S2- — CID 174372789

IUPAC[4-[3-cyclopentyl-1-oxo-1-(1,3-thiazol-2-ylamino)propan-2-yl]-2-(hydroxyamino)phenyl]methanesulfinate
SMILESO=C(Nc1nccs1)C(CC1CCCC1)c1ccc(CS(=O)[O-])c(NO)c1
InChIInChI=1S/C18H23N3O4S2/c22-17(20-18-19-7-8-26-18)15(9-12-3-1-2-4-12)13-5-6-14(11-27(24)25)16(10-13)21-23/h5-8,10,12,15,21,23H,1-4,9,11H2,(H,24,25)(H,19,20,22)/p-1
InChIKeyHGDBUOZIYCXXFV-UHFFFAOYSA-M
MW408.53 g/mol
LogP3.63
Rot. Bonds8

About [4-[3-cyclopentyl-1-oxo-1-(1,3-thiazol-2-ylamino)propan-2-yl]-2-(hydroxyamino)phenyl]methanesulfinate

[4-[3-cyclopentyl-1-oxo-1-(1,3-thiazol-2-ylamino)propan-2-yl]-2-(hydroxyamino)phenyl]methanesulfinate (PubChem CID 174372789) has the molecular formula C18H22N3O4S2- and a molecular weight of 408.53 g/mol. Its IUPAC name is [4-[3-cyclopentyl-1-oxo-1-(1,3-thiazol-2-ylamino)propan-2-yl]-2-(hydroxyamino)phenyl]methanesulfinate.

Molecular Properties

Compound Name[4-[3-cyclopentyl-1-oxo-1-(1,3-thiazol-2-ylamino)propan-2-yl]-2-(hydroxyamino)phenyl]methanesulfinate
PubChem CID174372789
Molecular FormulaC18H22N3O4S2-
Molecular Weight408.53 g/mol
Exact Mass408.11
IUPAC Name[4-[3-cyclopentyl-1-oxo-1-(1,3-thiazol-2-ylamino)propan-2-yl]-2-(hydroxyamino)phenyl]methanesulfinate
SMILESO=C(Nc1nccs1)C(CC1CCCC1)c1ccc(CS(=O)[O-])c(NO)c1
InChIInChI=1S/C18H23N3O4S2/c22-17(20-18-19-7-8-26-18)15(9-12-3-1-2-4-12)13-5-6-14(11-27(24)25)16(10-13)21-23/h5-8,10,12,15,21,23H,1-4,9,11H2,(H,24,25)(H,19,20,22)/p-1
InChIKeyHGDBUOZIYCXXFV-UHFFFAOYSA-M
XLogP3.63
TPSA114.38 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.53
LogP ≤ 53.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Related Compounds

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3-cyclopentyl-2-(4-isocyanophenyl)-N-(1,3-thiazol-2-yl)propanamide;methane
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methyl 4-[3-cyclopentyl-1-oxo-1-(1,3-thiazol-2-ylamino)propan-2-yl]benzoate
CID 20707097
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CID 162198368
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CID 22315127
3-cyclopentyl-2-[4-(1H-imidazol-2-ylsulfonyl)phenyl]-N-(1,3-thiazol-2-yl)propanamide
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Frequently Asked Questions

What is the IUPAC name of [4-[3-cyclopentyl-1-oxo-1-(1,3-thiazol-2-ylamino)propan-2-yl]-2-(hydroxyamino)phenyl]methanesulfinate?
The IUPAC name of [4-[3-cyclopentyl-1-oxo-1-(1,3-thiazol-2-ylamino)propan-2-yl]-2-(hydroxyamino)phenyl]methanesulfinate (CID 174372789) is [4-[3-cyclopentyl-1-oxo-1-(1,3-thiazol-2-ylamino)propan-2-yl]-2-(hydroxyamino)phenyl]methanesulfinate.
What is the SMILES notation for [4-[3-cyclopentyl-1-oxo-1-(1,3-thiazol-2-ylamino)propan-2-yl]-2-(hydroxyamino)phenyl]methanesulfinate?
The canonical SMILES for [4-[3-cyclopentyl-1-oxo-1-(1,3-thiazol-2-ylamino)propan-2-yl]-2-(hydroxyamino)phenyl]methanesulfinate is O=C(Nc1nccs1)C(CC1CCCC1)c1ccc(CS(=O)[O-])c(NO)c1.
What is the InChIKey of [4-[3-cyclopentyl-1-oxo-1-(1,3-thiazol-2-ylamino)propan-2-yl]-2-(hydroxyamino)phenyl]methanesulfinate?
The InChIKey is HGDBUOZIYCXXFV-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H23N3O4S2/c22-17(20-18-19-7-8-26-18)15(9-12-3-1-2-4-12)13-5-6-14(11-27(24)25)16(10-13)21-23/h5-8,10,12,15,21,23H,1-4,9,11H2,(H,24,25)(H,19,20,22)/p-1.
What are the key properties of [4-[3-cyclopentyl-1-oxo-1-(1,3-thiazol-2-ylamino)propan-2-yl]-2-(hydroxyamino)phenyl]methanesulfinate?
[4-[3-cyclopentyl-1-oxo-1-(1,3-thiazol-2-ylamino)propan-2-yl]-2-(hydroxyamino)phenyl]methanesulfinate has a molecular weight of 408.53 g/mol, XLogP of 3.63, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-cyclopentyl-1-oxo-1-(1,3-thiazol-2-ylamino)propan-2-yl]-2-(hydroxyamino)phenyl]methanesulfinate is sourced from PubChem (CID 174372789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).