tert-butyl N-[(4S)-4-(5-bromo-3-chlorothiophen-2-yl)-5,6-dihydro-4H-1,3-thiazin-2-yl]carbamate

C13H16BrClN2O2S2 — CID 144650951

IUPACtert-butyl N-[(4S)-4-(5-bromo-3-chlorothiophen-2-yl)-5,6-dihydro-4H-1,3-thiazin-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1=N[C@H](c2sc(Br)cc2Cl)CCS1
InChIInChI=1S/C13H16BrClN2O2S2/c1-13(2,3)19-12(18)17-11-16-8(4-5-20-11)10-7(15)6-9(14)21-10/h6,8H,4-5H2,1-3H3,(H,16,17,18)/t8-/m0/s1
InChIKeyFTHQFWGWALTZLL-QMMMGPOBSA-N
MW411.77 g/mol
LogP5.22
Rot. Bonds1

About tert-butyl N-[(4S)-4-(5-bromo-3-chlorothiophen-2-yl)-5,6-dihydro-4H-1,3-thiazin-2-yl]carbamate

tert-butyl N-[(4S)-4-(5-bromo-3-chlorothiophen-2-yl)-5,6-dihydro-4H-1,3-thiazin-2-yl]carbamate (PubChem CID 144650951) has the molecular formula C13H16BrClN2O2S2 and a molecular weight of 411.77 g/mol. Its IUPAC name is tert-butyl N-[(4S)-4-(5-bromo-3-chlorothiophen-2-yl)-5,6-dihydro-4H-1,3-thiazin-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(4S)-4-(5-bromo-3-chlorothiophen-2-yl)-5,6-dihydro-4H-1,3-thiazin-2-yl]carbamate
PubChem CID144650951
Molecular FormulaC13H16BrClN2O2S2
Molecular Weight411.77 g/mol
Exact Mass409.95
IUPAC Nametert-butyl N-[(4S)-4-(5-bromo-3-chlorothiophen-2-yl)-5,6-dihydro-4H-1,3-thiazin-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1=N[C@H](c2sc(Br)cc2Cl)CCS1
InChIInChI=1S/C13H16BrClN2O2S2/c1-13(2,3)19-12(18)17-11-16-8(4-5-20-11)10-7(15)6-9(14)21-10/h6,8H,4-5H2,1-3H3,(H,16,17,18)/t8-/m0/s1
InChIKeyFTHQFWGWALTZLL-QMMMGPOBSA-N
XLogP5.22
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.77
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(4S)-4-(5-bromo-3-chlorothiophen-2-yl)-5,6-dihydro-4H-1,3-thiazin-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(4S)-4-(5-bromo-3-chlorothiophen-2-yl)-5,6-dihydro-4H-1,3-thiazin-2-yl]carbamate (CID 144650951) is tert-butyl N-[(4S)-4-(5-bromo-3-chlorothiophen-2-yl)-5,6-dihydro-4H-1,3-thiazin-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(4S)-4-(5-bromo-3-chlorothiophen-2-yl)-5,6-dihydro-4H-1,3-thiazin-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(4S)-4-(5-bromo-3-chlorothiophen-2-yl)-5,6-dihydro-4H-1,3-thiazin-2-yl]carbamate is CC(C)(C)OC(=O)NC1=N[C@H](c2sc(Br)cc2Cl)CCS1.
What is the InChIKey of tert-butyl N-[(4S)-4-(5-bromo-3-chlorothiophen-2-yl)-5,6-dihydro-4H-1,3-thiazin-2-yl]carbamate?
The InChIKey is FTHQFWGWALTZLL-QMMMGPOBSA-N. The full InChI is InChI=1S/C13H16BrClN2O2S2/c1-13(2,3)19-12(18)17-11-16-8(4-5-20-11)10-7(15)6-9(14)21-10/h6,8H,4-5H2,1-3H3,(H,16,17,18)/t8-/m0/s1.
What are the key properties of tert-butyl N-[(4S)-4-(5-bromo-3-chlorothiophen-2-yl)-5,6-dihydro-4H-1,3-thiazin-2-yl]carbamate?
tert-butyl N-[(4S)-4-(5-bromo-3-chlorothiophen-2-yl)-5,6-dihydro-4H-1,3-thiazin-2-yl]carbamate has a molecular weight of 411.77 g/mol, XLogP of 5.22, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(4S)-4-(5-bromo-3-chlorothiophen-2-yl)-5,6-dihydro-4H-1,3-thiazin-2-yl]carbamate is sourced from PubChem (CID 144650951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).