[4-[3-cyclopentyl-1-[(4-ethoxycarbonyl-1,3-thiazol-2-yl)amino]-1-oxopropan-2-yl]phenyl]methanesulfinate

C21H25N2O5S2- — CID 174372074

IUPAC[4-[3-cyclopentyl-1-[(4-ethoxycarbonyl-1,3-thiazol-2-yl)amino]-1-oxopropan-2-yl]phenyl]methanesulfinate
SMILESCCOC(=O)c1csc(NC(=O)C(CC2CCCC2)c2ccc(CS(=O)[O-])cc2)n1
InChIInChI=1S/C21H26N2O5S2/c1-2-28-20(25)18-12-29-21(22-18)23-19(24)17(11-14-5-3-4-6-14)16-9-7-15(8-10-16)13-30(26)27/h7-10,12,14,17H,2-6,11,13H2,1H3,(H,26,27)(H,22,23,24)/p-1
InChIKeyMDZUHAAAHGNFCC-UHFFFAOYSA-M
MW449.57 g/mol
LogP4.00
Rot. Bonds9

About [4-[3-cyclopentyl-1-[(4-ethoxycarbonyl-1,3-thiazol-2-yl)amino]-1-oxopropan-2-yl]phenyl]methanesulfinate

[4-[3-cyclopentyl-1-[(4-ethoxycarbonyl-1,3-thiazol-2-yl)amino]-1-oxopropan-2-yl]phenyl]methanesulfinate (PubChem CID 174372074) has the molecular formula C21H25N2O5S2- and a molecular weight of 449.57 g/mol. Its IUPAC name is [4-[3-cyclopentyl-1-[(4-ethoxycarbonyl-1,3-thiazol-2-yl)amino]-1-oxopropan-2-yl]phenyl]methanesulfinate.

Molecular Properties

Compound Name[4-[3-cyclopentyl-1-[(4-ethoxycarbonyl-1,3-thiazol-2-yl)amino]-1-oxopropan-2-yl]phenyl]methanesulfinate
PubChem CID174372074
Molecular FormulaC21H25N2O5S2-
Molecular Weight449.57 g/mol
Exact Mass449.12
IUPAC Name[4-[3-cyclopentyl-1-[(4-ethoxycarbonyl-1,3-thiazol-2-yl)amino]-1-oxopropan-2-yl]phenyl]methanesulfinate
SMILESCCOC(=O)c1csc(NC(=O)C(CC2CCCC2)c2ccc(CS(=O)[O-])cc2)n1
InChIInChI=1S/C21H26N2O5S2/c1-2-28-20(25)18-12-29-21(22-18)23-19(24)17(11-14-5-3-4-6-14)16-9-7-15(8-10-16)13-30(26)27/h7-10,12,14,17H,2-6,11,13H2,1H3,(H,26,27)(H,22,23,24)/p-1
InChIKeyMDZUHAAAHGNFCC-UHFFFAOYSA-M
XLogP4.00
TPSA108.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.57
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[4-[3-cyclopentyl-1-[[4-(hydroxymethyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]phenyl]methanesulfinate
CID 174374218
methyl 2-[[3-cyclopentyl-2-(4-methylphenyl)propanoyl]amino]-1,3-thiazole-4-carboxylate
CID 20707096
ethyl 2-[2-[[3-cyclopentyl-2-(4-nitrophenyl)propanoyl]amino]-1,3-thiazol-4-yl]-2-oxoacetate
CID 54387059
[4-[1-[[4-(2-acetyloxyethyl)-1,3-thiazol-2-yl]amino]-3-cyclopentyl-1-oxopropan-2-yl]phenyl]methanesulfinic acid
CID 174382058
2-[[2-(4-chlorophenyl)-3-cyclopentylpropanoyl]amino]-1,3-thiazole-4-carboxylic acid
CID 22315250
2-[[3-cyclopentyl-2-(4-phenoxyphenyl)propanoyl]amino]-1,3-thiazole-4-carboxylic acid
CID 22467927
ethyl 2-[2-[[3-cyclopentyl-2-(4-phenoxyphenyl)propanoyl]amino]-1,3-thiazol-4-yl]acetate
CID 86584138
methyl 2-[2-[[3-cyclopentyl-2-(4-methylphenyl)propanoyl]amino]-1,3-thiazol-4-yl]acetate
CID 20707091
(2R)-3-cyclopentyl-N-[4-[diethoxyphosphoryl(hydroxy)methyl]-1,3-thiazol-2-yl]-2-(4-methylsulfonylphenyl)propanamide;methane
CID 158673453
(2R)-3-cyclopentyl-N-[4-(2-diethoxyphosphorylethyl)-1,3-thiazol-2-yl]-2-(4-methylsulfonylphenyl)propanamide
CID 59649373
ethyl 2-(2-chloropropanoylamino)-1,3-thiazole-4-carboxylate
CID 10515652
3-cyclopentyl-N-[4-(1,2-dihydroxyethyl)-1,3-thiazol-2-yl]-2-(4-methylsulfonylphenyl)propanamide
CID 87642611

Frequently Asked Questions

What is the IUPAC name of [4-[3-cyclopentyl-1-[(4-ethoxycarbonyl-1,3-thiazol-2-yl)amino]-1-oxopropan-2-yl]phenyl]methanesulfinate?
The IUPAC name of [4-[3-cyclopentyl-1-[(4-ethoxycarbonyl-1,3-thiazol-2-yl)amino]-1-oxopropan-2-yl]phenyl]methanesulfinate (CID 174372074) is [4-[3-cyclopentyl-1-[(4-ethoxycarbonyl-1,3-thiazol-2-yl)amino]-1-oxopropan-2-yl]phenyl]methanesulfinate.
What is the SMILES notation for [4-[3-cyclopentyl-1-[(4-ethoxycarbonyl-1,3-thiazol-2-yl)amino]-1-oxopropan-2-yl]phenyl]methanesulfinate?
The canonical SMILES for [4-[3-cyclopentyl-1-[(4-ethoxycarbonyl-1,3-thiazol-2-yl)amino]-1-oxopropan-2-yl]phenyl]methanesulfinate is CCOC(=O)c1csc(NC(=O)C(CC2CCCC2)c2ccc(CS(=O)[O-])cc2)n1.
What is the InChIKey of [4-[3-cyclopentyl-1-[(4-ethoxycarbonyl-1,3-thiazol-2-yl)amino]-1-oxopropan-2-yl]phenyl]methanesulfinate?
The InChIKey is MDZUHAAAHGNFCC-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H26N2O5S2/c1-2-28-20(25)18-12-29-21(22-18)23-19(24)17(11-14-5-3-4-6-14)16-9-7-15(8-10-16)13-30(26)27/h7-10,12,14,17H,2-6,11,13H2,1H3,(H,26,27)(H,22,23,24)/p-1.
What are the key properties of [4-[3-cyclopentyl-1-[(4-ethoxycarbonyl-1,3-thiazol-2-yl)amino]-1-oxopropan-2-yl]phenyl]methanesulfinate?
[4-[3-cyclopentyl-1-[(4-ethoxycarbonyl-1,3-thiazol-2-yl)amino]-1-oxopropan-2-yl]phenyl]methanesulfinate has a molecular weight of 449.57 g/mol, XLogP of 4.00, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-cyclopentyl-1-[(4-ethoxycarbonyl-1,3-thiazol-2-yl)amino]-1-oxopropan-2-yl]phenyl]methanesulfinate is sourced from PubChem (CID 174372074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).