2-[(1S)-1-(2,2-dimethylpropanoylamino)-2-[4-(sulfinatoamino)phenyl]ethyl]-1,3-thiazole

C16H20N3O3S2- — CID 146213394

IUPAC2-[(1S)-1-(2,2-dimethylpropanoylamino)-2-[4-(sulfinatoamino)phenyl]ethyl]-1,3-thiazole
SMILESCC(C)(C)C(=O)N[C@@H](Cc1ccc(NS(=O)[O-])cc1)c1nccs1
InChIInChI=1S/C16H21N3O3S2/c1-16(2,3)15(20)18-13(14-17-8-9-23-14)10-11-4-6-12(7-5-11)19-24(21)22/h4-9,13,19H,10H2,1-3H3,(H,18,20)(H,21,22)/p-1/t13-/m0/s1
InChIKeyYSZGUGLBNYHEMZ-ZDUSSCGKSA-M
MW366.49 g/mol
LogP2.80
Rot. Bonds6

About 2-[(1S)-1-(2,2-dimethylpropanoylamino)-2-[4-(sulfinatoamino)phenyl]ethyl]-1,3-thiazole

2-[(1S)-1-(2,2-dimethylpropanoylamino)-2-[4-(sulfinatoamino)phenyl]ethyl]-1,3-thiazole (PubChem CID 146213394) has the molecular formula C16H20N3O3S2- and a molecular weight of 366.49 g/mol. Its IUPAC name is 2-[(1S)-1-(2,2-dimethylpropanoylamino)-2-[4-(sulfinatoamino)phenyl]ethyl]-1,3-thiazole.

Molecular Properties

Compound Name2-[(1S)-1-(2,2-dimethylpropanoylamino)-2-[4-(sulfinatoamino)phenyl]ethyl]-1,3-thiazole
PubChem CID146213394
Molecular FormulaC16H20N3O3S2-
Molecular Weight366.49 g/mol
Exact Mass366.10
IUPAC Name2-[(1S)-1-(2,2-dimethylpropanoylamino)-2-[4-(sulfinatoamino)phenyl]ethyl]-1,3-thiazole
SMILESCC(C)(C)C(=O)N[C@@H](Cc1ccc(NS(=O)[O-])cc1)c1nccs1
InChIInChI=1S/C16H21N3O3S2/c1-16(2,3)15(20)18-13(14-17-8-9-23-14)10-11-4-6-12(7-5-11)19-24(21)22/h4-9,13,19H,10H2,1-3H3,(H,18,20)(H,21,22)/p-1/t13-/m0/s1
InChIKeyYSZGUGLBNYHEMZ-ZDUSSCGKSA-M
XLogP2.80
TPSA94.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.49
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-(2-methoxy-2-oxoethyl)-2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[4-(sulfinatoamino)phenyl]ethyl]-1,3-thiazole
CID 134173677
(S)-2-methyl-N-[(1S)-2-phenyl-1-(1,3-thiazol-2-yl)ethyl]propane-2-sulfinamide
CID 139254954
2,2-dimethyl-3-oxo-3-[1-(1,3-thiazol-2-yl)propylamino]propanoic acid
CID 82821210
4-ethyl-2-[(1S)-1-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-2-[4-(sulfinatoamino)phenyl]ethyl]-1,3-thiazole
CID 134174160
4-ethyl-2-[(1S)-1-[[2-(2-methoxyphenyl)-3-phenylpropanoyl]amino]-2-[4-(sulfinatoamino)phenyl]ethyl]-1,3-thiazole
CID 134426265
2-amino-2-phenyl-N-[1-(1,3-thiazol-2-yl)propyl]propanamide;dihydrochloride
CID 120597101
4-[(1S)-1-[(4-ethoxycarbonyl-1,3-thiazol-2-yl)amino]-2-[4-(sulfinatoamino)phenyl]ethyl]-2-thiophen-2-yl-1,3-thiazole
CID 154970856
N-[1-(1,3-thiazol-2-yl)-2-thiophen-2-ylethyl]pyridine-4-carboxamide
CID 110221724
2-ethyl-4-[(1S)-1-[[4-[(2-methoxy-2-oxoethyl)carbamoyl]-1,3-thiazol-5-yl]amino]-2-[4-(sulfinatoamino)phenyl]ethyl]-1,3-thiazole
CID 167244572
N-methyl-4-[2-(1,3-thiazol-2-yl)propyl]aniline
CID 90392146
4-[(2S)-2-(ethylamino)-2-(1,3-thiazol-2-yl)ethyl]aniline
CID 155014309
2-[4-(dimethylamino)phenyl]-N-[1-(1,3-thiazol-2-yl)propyl]acetamide
CID 91765781

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-(2,2-dimethylpropanoylamino)-2-[4-(sulfinatoamino)phenyl]ethyl]-1,3-thiazole?
The IUPAC name of 2-[(1S)-1-(2,2-dimethylpropanoylamino)-2-[4-(sulfinatoamino)phenyl]ethyl]-1,3-thiazole (CID 146213394) is 2-[(1S)-1-(2,2-dimethylpropanoylamino)-2-[4-(sulfinatoamino)phenyl]ethyl]-1,3-thiazole.
What is the SMILES notation for 2-[(1S)-1-(2,2-dimethylpropanoylamino)-2-[4-(sulfinatoamino)phenyl]ethyl]-1,3-thiazole?
The canonical SMILES for 2-[(1S)-1-(2,2-dimethylpropanoylamino)-2-[4-(sulfinatoamino)phenyl]ethyl]-1,3-thiazole is CC(C)(C)C(=O)N[C@@H](Cc1ccc(NS(=O)[O-])cc1)c1nccs1.
What is the InChIKey of 2-[(1S)-1-(2,2-dimethylpropanoylamino)-2-[4-(sulfinatoamino)phenyl]ethyl]-1,3-thiazole?
The InChIKey is YSZGUGLBNYHEMZ-ZDUSSCGKSA-M. The full InChI is InChI=1S/C16H21N3O3S2/c1-16(2,3)15(20)18-13(14-17-8-9-23-14)10-11-4-6-12(7-5-11)19-24(21)22/h4-9,13,19H,10H2,1-3H3,(H,18,20)(H,21,22)/p-1/t13-/m0/s1.
What are the key properties of 2-[(1S)-1-(2,2-dimethylpropanoylamino)-2-[4-(sulfinatoamino)phenyl]ethyl]-1,3-thiazole?
2-[(1S)-1-(2,2-dimethylpropanoylamino)-2-[4-(sulfinatoamino)phenyl]ethyl]-1,3-thiazole has a molecular weight of 366.49 g/mol, XLogP of 2.80, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-(2,2-dimethylpropanoylamino)-2-[4-(sulfinatoamino)phenyl]ethyl]-1,3-thiazole is sourced from PubChem (CID 146213394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).