tert-butyl N-[5-[(tert-butylsulfinylamino)-(2-chloro-4-fluorophenyl)methyl]-1,3-thiazol-2-yl]carbamate

C19H25ClFN3O3S2 — CID 72554024

IUPACtert-butyl N-[5-[(tert-butylsulfinylamino)-(2-chloro-4-fluorophenyl)methyl]-1,3-thiazol-2-yl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ncc(C(NS(=O)C(C)(C)C)c2ccc(F)cc2Cl)s1
InChIInChI=1S/C19H25ClFN3O3S2/c1-18(2,3)27-17(25)23-16-22-10-14(28-16)15(24-29(26)19(4,5)6)12-8-7-11(21)9-13(12)20/h7-10,15,24H,1-6H3,(H,22,23,25)
InChIKeyLRTTXLKHXHUODO-UHFFFAOYSA-N
MW462.01 g/mol
LogP5.42
Rot. Bonds5

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

tert-butyl N-[5-[(tert-butylsulfinylamino)-(2-chloro-4-fluorophenyl)methyl]-1,3-thiazol-2-yl]carbamate (PubChem CID 72554024) has the molecular formula C19H25ClFN3O3S2 and a molecular weight of 462.01 g/mol. Its IUPAC name is tert-butyl N-[5-[(tert-butylsulfinylamino)-(2-chloro-4-fluorophenyl)methyl]-1,3-thiazol-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[5-[(tert-butylsulfinylamino)-(2-chloro-4-fluorophenyl)methyl]-1,3-thiazol-2-yl]carbamate
PubChem CID72554024
Molecular FormulaC19H25ClFN3O3S2
Molecular Weight462.01 g/mol
Exact Mass461.10
IUPAC Nametert-butyl N-[5-[(tert-butylsulfinylamino)-(2-chloro-4-fluorophenyl)methyl]-1,3-thiazol-2-yl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ncc(C(NS(=O)C(C)(C)C)c2ccc(F)cc2Cl)s1
InChIInChI=1S/C19H25ClFN3O3S2/c1-18(2,3)27-17(25)23-16-22-10-14(28-16)15(24-29(26)19(4,5)6)12-8-7-11(21)9-13(12)20/h7-10,15,24H,1-6H3,(H,22,23,25)
InChIKeyLRTTXLKHXHUODO-UHFFFAOYSA-N
XLogP5.42
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.01
LogP ≤ 55.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Related Compounds

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
tert-butyl N-[5-[(2,4-difluorophenyl)-hydroxymethyl]-1,3-thiazol-2-yl]carbamate
CID 139522190
tert-butyl N-[5-[2-(difluoromethyl)-5-fluorophenyl]-[1,3]thiazolo[5,4-b]pyridin-2-yl]carbamate
CID 168854115
tert-butyl N-[5-(3-bromo-1,2-dihydroxypropyl)-1,3-thiazol-2-yl]carbamate
CID 171860936
tert-butyl N-[5-[(2-chloro-4-fluorophenyl)methylcarbamoyl]-4-methyl-1,3-thiazol-2-yl]carbamate
CID 89009805
tert-butyl N-(5-carbonochloridoyl-1,3-thiazol-2-yl)carbamate
CID 45117870
tert-butyl N-[5-(1,2-dihydroxy-4-sulfanylbutyl)-1,3-thiazol-2-yl]carbamate
CID 171875046
tert-butyl N-[3-[1-(2-chloro-5-fluorophenyl)ethyl]-5-methyl-1,2-thiazol-4-yl]carbamate
CID 177165045
ethyl 3,4-dihydroxy-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-5-yl]butanoate
CID 171898336
tert-butyl N-[4-chloro-5-[(3-fluorophenyl)-hydroxymethyl]-1,3-thiazol-2-yl]carbamate
CID 139512334
2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-5-yl]methyl]propanedioic acid
CID 22036048
2-methyl-N-[(2-methyl-1,3-thiazol-5-yl)-phenylmethyl]propane-2-sulfinamide
CID 58048573

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-[(tert-butylsulfinylamino)-(2-chloro-4-fluorophenyl)methyl]-1,3-thiazol-2-yl]carbamate?
The IUPAC name of tert-butyl N-[5-[(tert-butylsulfinylamino)-(2-chloro-4-fluorophenyl)methyl]-1,3-thiazol-2-yl]carbamate (CID 72554024) is tert-butyl N-[5-[(tert-butylsulfinylamino)-(2-chloro-4-fluorophenyl)methyl]-1,3-thiazol-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[5-[(tert-butylsulfinylamino)-(2-chloro-4-fluorophenyl)methyl]-1,3-thiazol-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[5-[(tert-butylsulfinylamino)-(2-chloro-4-fluorophenyl)methyl]-1,3-thiazol-2-yl]carbamate is CC(C)(C)OC(=O)Nc1ncc(C(NS(=O)C(C)(C)C)c2ccc(F)cc2Cl)s1.
What is the InChIKey of tert-butyl N-[5-[(tert-butylsulfinylamino)-(2-chloro-4-fluorophenyl)methyl]-1,3-thiazol-2-yl]carbamate?
The InChIKey is LRTTXLKHXHUODO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25ClFN3O3S2/c1-18(2,3)27-17(25)23-16-22-10-14(28-16)15(24-29(26)19(4,5)6)12-8-7-11(21)9-13(12)20/h7-10,15,24H,1-6H3,(H,22,23,25).
What are the key properties of tert-butyl N-[5-[(tert-butylsulfinylamino)-(2-chloro-4-fluorophenyl)methyl]-1,3-thiazol-2-yl]carbamate?
tert-butyl N-[5-[(tert-butylsulfinylamino)-(2-chloro-4-fluorophenyl)methyl]-1,3-thiazol-2-yl]carbamate has a molecular weight of 462.01 g/mol, XLogP of 5.42, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-[(tert-butylsulfinylamino)-(2-chloro-4-fluorophenyl)methyl]-1,3-thiazol-2-yl]carbamate is sourced from PubChem (CID 72554024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).