tert-butyl-[5-[(S)-(tert-butylsulfinylamino)-(2-chloro-4-fluorophenyl)methyl]-1,3-thiazol-2-yl]carbamic acid

C19H25ClFN3O3S2 — CID 67122865

IUPACtert-butyl-[5-[(S)-(tert-butylsulfinylamino)-(2-chloro-4-fluorophenyl)methyl]-1,3-thiazol-2-yl]carbamic acid
SMILESCC(C)(C)N(C(=O)O)c1ncc([C@@H](NS(=O)C(C)(C)C)c2ccc(F)cc2Cl)s1
InChIInChI=1S/C19H25ClFN3O3S2/c1-18(2,3)24(17(25)26)16-22-10-14(28-16)15(23-29(27)19(4,5)6)12-8-7-11(21)9-13(12)20/h7-10,15,23H,1-6H3,(H,25,26)/t15-,29?/m0/s1
InChIKeyKGRMRUYDDMUQIP-AYBWSJBYSA-N
MW462.01 g/mol
LogP5.36
Rot. Bonds5

About tert-butyl-[5-[(S)-(tert-butylsulfinylamino)-(2-chloro-4-fluorophenyl)methyl]-1,3-thiazol-2-yl]carbamic acid

tert-butyl-[5-[(S)-(tert-butylsulfinylamino)-(2-chloro-4-fluorophenyl)methyl]-1,3-thiazol-2-yl]carbamic acid (PubChem CID 67122865) has the molecular formula C19H25ClFN3O3S2 and a molecular weight of 462.01 g/mol. Its IUPAC name is tert-butyl-[5-[(S)-(tert-butylsulfinylamino)-(2-chloro-4-fluorophenyl)methyl]-1,3-thiazol-2-yl]carbamic acid.

Molecular Properties

Compound Nametert-butyl-[5-[(S)-(tert-butylsulfinylamino)-(2-chloro-4-fluorophenyl)methyl]-1,3-thiazol-2-yl]carbamic acid
PubChem CID67122865
Molecular FormulaC19H25ClFN3O3S2
Molecular Weight462.01 g/mol
Exact Mass461.10
IUPAC Nametert-butyl-[5-[(S)-(tert-butylsulfinylamino)-(2-chloro-4-fluorophenyl)methyl]-1,3-thiazol-2-yl]carbamic acid
SMILESCC(C)(C)N(C(=O)O)c1ncc([C@@H](NS(=O)C(C)(C)C)c2ccc(F)cc2Cl)s1
InChIInChI=1S/C19H25ClFN3O3S2/c1-18(2,3)24(17(25)26)16-22-10-14(28-16)15(23-29(27)19(4,5)6)12-8-7-11(21)9-13(12)20/h7-10,15,23H,1-6H3,(H,25,26)/t15-,29?/m0/s1
InChIKeyKGRMRUYDDMUQIP-AYBWSJBYSA-N
XLogP5.36
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.01
LogP ≤ 55.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze tert-butyl-[5-[(S)-(tert-butylsulfinylamino)-(2-chloro-4-fluorophenyl)methyl]-1,3-thiazol-2-yl]carbamic acid with MolForge

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Related Compounds

tert-butyl N-[5-[(tert-butylsulfinylamino)-(2-chloro-4-fluorophenyl)methyl]-1,3-thiazol-2-yl]carbamate
CID 72554024
N-[5-[(S)-[[(R)-tert-butylsulfinyl]amino]-(2-chloro-4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide
CID 59757121
N-[(2-amino-1,3-thiazol-5-yl)-(2-chloro-4-fluorophenyl)methyl]propane-2-sulfinamide
CID 143412386
2-methyl-N-[(2-methyl-1,3-thiazol-5-yl)-phenylmethyl]propane-2-sulfinamide
CID 58048573
N-[2-chloro-1-(2-chloro-1,3-thiazol-5-yl)ethyl]-2-methylpropane-2-sulfinamide
CID 135345940
(R)-N-[(S)-(2-amino-1,3-thiazol-5-yl)-phenylmethyl]-2-methylpropane-2-sulfinamide;ethane
CID 90708102
N-[(R)-(2-chlorophenyl)-[7-[4-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-2-pyridinyl]-1-benzothiophen-2-yl]methyl]-2-methylpropane-2-sulfinamide
CID 90187879
N-[1-(5-fluoro-2-pyridinyl)ethyl]-2-methylpropane-2-sulfinamide
CID 68561497
(R)-N-[(1R)-1-(4-chloro-5-fluoro-2-pyridinyl)ethyl]-2-methylpropane-2-sulfinamide
CID 163278122
N-[(R)-(2-amino-1,3-thiazol-5-yl)-(2-chlorophenyl)methyl]methanesulfinamide
CID 88932342
2-(2-chloro-4-fluorophenyl)propanamide
CID 155026296
N-[(1R)-1-(2,5-difluorophenyl)ethyl]-2-methylpropane-2-sulfinamide
CID 138690058

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[5-[(S)-(tert-butylsulfinylamino)-(2-chloro-4-fluorophenyl)methyl]-1,3-thiazol-2-yl]carbamic acid?
The IUPAC name of tert-butyl-[5-[(S)-(tert-butylsulfinylamino)-(2-chloro-4-fluorophenyl)methyl]-1,3-thiazol-2-yl]carbamic acid (CID 67122865) is tert-butyl-[5-[(S)-(tert-butylsulfinylamino)-(2-chloro-4-fluorophenyl)methyl]-1,3-thiazol-2-yl]carbamic acid.
What is the SMILES notation for tert-butyl-[5-[(S)-(tert-butylsulfinylamino)-(2-chloro-4-fluorophenyl)methyl]-1,3-thiazol-2-yl]carbamic acid?
The canonical SMILES for tert-butyl-[5-[(S)-(tert-butylsulfinylamino)-(2-chloro-4-fluorophenyl)methyl]-1,3-thiazol-2-yl]carbamic acid is CC(C)(C)N(C(=O)O)c1ncc([C@@H](NS(=O)C(C)(C)C)c2ccc(F)cc2Cl)s1.
What is the InChIKey of tert-butyl-[5-[(S)-(tert-butylsulfinylamino)-(2-chloro-4-fluorophenyl)methyl]-1,3-thiazol-2-yl]carbamic acid?
The InChIKey is KGRMRUYDDMUQIP-AYBWSJBYSA-N. The full InChI is InChI=1S/C19H25ClFN3O3S2/c1-18(2,3)24(17(25)26)16-22-10-14(28-16)15(23-29(27)19(4,5)6)12-8-7-11(21)9-13(12)20/h7-10,15,23H,1-6H3,(H,25,26)/t15-,29?/m0/s1.
What are the key properties of tert-butyl-[5-[(S)-(tert-butylsulfinylamino)-(2-chloro-4-fluorophenyl)methyl]-1,3-thiazol-2-yl]carbamic acid?
tert-butyl-[5-[(S)-(tert-butylsulfinylamino)-(2-chloro-4-fluorophenyl)methyl]-1,3-thiazol-2-yl]carbamic acid has a molecular weight of 462.01 g/mol, XLogP of 5.36, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[5-[(S)-(tert-butylsulfinylamino)-(2-chloro-4-fluorophenyl)methyl]-1,3-thiazol-2-yl]carbamic acid is sourced from PubChem (CID 67122865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).