tert-butyl N-[(5S)-5-(5-formyl-3-methylthiophen-2-yl)-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-yl]carbamate

C16H23N3O5S2 — CID 149145132

IUPACtert-butyl N-[(5S)-5-(5-formyl-3-methylthiophen-2-yl)-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-yl]carbamate
SMILESCc1cc(C=O)sc1[C@]1(C)CS(=O)(=O)N(C)C(NC(=O)OC(C)(C)C)=N1
InChIInChI=1S/C16H23N3O5S2/c1-10-7-11(8-20)25-12(10)16(5)9-26(22,23)19(6)13(18-16)17-14(21)24-15(2,3)4/h7-8H,9H2,1-6H3,(H,17,18,21)/t16-/m0/s1
InChIKeyRKAYQIPKTNACJX-INIZCTEOSA-N
MW401.51 g/mol
LogP2.24
Rot. Bonds2

About tert-butyl N-[(5S)-5-(5-formyl-3-methylthiophen-2-yl)-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-yl]carbamate

tert-butyl N-[(5S)-5-(5-formyl-3-methylthiophen-2-yl)-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-yl]carbamate (PubChem CID 149145132) has the molecular formula C16H23N3O5S2 and a molecular weight of 401.51 g/mol. Its IUPAC name is tert-butyl N-[(5S)-5-(5-formyl-3-methylthiophen-2-yl)-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(5S)-5-(5-formyl-3-methylthiophen-2-yl)-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-yl]carbamate
PubChem CID149145132
Molecular FormulaC16H23N3O5S2
Molecular Weight401.51 g/mol
Exact Mass401.11
IUPAC Nametert-butyl N-[(5S)-5-(5-formyl-3-methylthiophen-2-yl)-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-yl]carbamate
SMILESCc1cc(C=O)sc1[C@]1(C)CS(=O)(=O)N(C)C(NC(=O)OC(C)(C)C)=N1
InChIInChI=1S/C16H23N3O5S2/c1-10-7-11(8-20)25-12(10)16(5)9-26(22,23)19(6)13(18-16)17-14(21)24-15(2,3)4/h7-8H,9H2,1-6H3,(H,17,18,21)/t16-/m0/s1
InChIKeyRKAYQIPKTNACJX-INIZCTEOSA-N
XLogP2.24
TPSA105.14 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.51
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[(5S)-5-(3-chloro-5-formylthiophen-2-yl)-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-yl]carbamate
CID 118406531
tert-butyl N-[(5S)-5-(5-acetyl-3-chlorothiophen-2-yl)-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-yl]carbamate
CID 118406526
tert-butyl N-[(5S)-5-(3-chloro-5-isocyanothiophen-2-yl)-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-yl]carbamate
CID 123962560
tert-butyl N-[(5R)-5-(2,3-difluoro-5-methoxyphenyl)-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-yl]carbamate
CID 154601265
tert-butyl N-[2,5-dimethyl-1,1-dioxo-5-(2,3,6-trifluorophenyl)-6H-1,2,4-thiadiazin-3-yl]carbamate
CID 77411659
tert-butyl N-[(5S)-5-(7-bromo-3-chlorothieno[2,3-c]pyridin-2-yl)-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-yl]carbamate
CID 118424744
tert-butyl N-[(5R)-2,5-dimethyl-1,1-dioxo-5-(2,3,6-trifluoro-5-nitrophenyl)-6H-1,2,4-thiadiazin-3-yl]carbamate
CID 88594147
tert-butyl N-[5-[3-chloro-5-(3,4-dimethyl-1-phenyl-4H-pyridazin-5-yl)thiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-yl]carbamate
CID 123805347
tert-butyl N-[(5R)-5-[2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-yl]carbamate
CID 142379359
tert-butyl N-[(5R)-5-[5-[(Z)-2-(5-chloro-2-pyridinyl)-2-fluoroethenyl]-2,3-difluorophenyl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-yl]carbamate
CID 135144005
tert-butyl N-[(5R)-5-(2-fluoro-5-nitrophenyl)-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-yl]carbamate;(5R)-5-(2-fluoro-5-nitrophenyl)-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine
CID 159609643
(5S)-5-(4-bromothiophen-2-yl)-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine;tert-butyl N-[(5S)-5-(4-bromothiophen-2-yl)-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-yl]carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;N,N-diethylethanamine
CID 158180903

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(5S)-5-(5-formyl-3-methylthiophen-2-yl)-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(5S)-5-(5-formyl-3-methylthiophen-2-yl)-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-yl]carbamate (CID 149145132) is tert-butyl N-[(5S)-5-(5-formyl-3-methylthiophen-2-yl)-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(5S)-5-(5-formyl-3-methylthiophen-2-yl)-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(5S)-5-(5-formyl-3-methylthiophen-2-yl)-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-yl]carbamate is Cc1cc(C=O)sc1[C@]1(C)CS(=O)(=O)N(C)C(NC(=O)OC(C)(C)C)=N1.
What is the InChIKey of tert-butyl N-[(5S)-5-(5-formyl-3-methylthiophen-2-yl)-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-yl]carbamate?
The InChIKey is RKAYQIPKTNACJX-INIZCTEOSA-N. The full InChI is InChI=1S/C16H23N3O5S2/c1-10-7-11(8-20)25-12(10)16(5)9-26(22,23)19(6)13(18-16)17-14(21)24-15(2,3)4/h7-8H,9H2,1-6H3,(H,17,18,21)/t16-/m0/s1.
What are the key properties of tert-butyl N-[(5S)-5-(5-formyl-3-methylthiophen-2-yl)-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-yl]carbamate?
tert-butyl N-[(5S)-5-(5-formyl-3-methylthiophen-2-yl)-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-yl]carbamate has a molecular weight of 401.51 g/mol, XLogP of 2.24, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(5S)-5-(5-formyl-3-methylthiophen-2-yl)-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-yl]carbamate is sourced from PubChem (CID 149145132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).