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

C15H19ClN4O4S2 — CID 123962560

IUPACtert-butyl N-[(5S)-5-(3-chloro-5-isocyanothiophen-2-yl)-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-yl]carbamate
SMILES[C-]#[N+]c1cc(Cl)c([C@]2(C)CS(=O)(=O)N(C)C(NC(=O)OC(C)(C)C)=N2)s1
InChIInChI=1S/C15H19ClN4O4S2/c1-14(2,3)24-13(21)18-12-19-15(4,8-26(22,23)20(12)6)11-9(16)7-10(17-5)25-11/h7H,8H2,1-4,6H3,(H,18,19,21)/t15-/m0/s1
InChIKeyNJTOASRQYCIVMU-HNNXBMFYSA-N
MW418.93 g/mol
LogP3.32
Rot. Bonds1

About 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

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 (PubChem CID 123962560) has the molecular formula C15H19ClN4O4S2 and a molecular weight of 418.93 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-butyl N-[(5S)-5-(3-chloro-5-isocyanothiophen-2-yl)-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-yl]carbamate
PubChem CID123962560
Molecular FormulaC15H19ClN4O4S2
Molecular Weight418.93 g/mol
Exact Mass418.05
IUPAC Nametert-butyl N-[(5S)-5-(3-chloro-5-isocyanothiophen-2-yl)-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-yl]carbamate
SMILES[C-]#[N+]c1cc(Cl)c([C@]2(C)CS(=O)(=O)N(C)C(NC(=O)OC(C)(C)C)=N2)s1
InChIInChI=1S/C15H19ClN4O4S2/c1-14(2,3)24-13(21)18-12-19-15(4,8-26(22,23)20(12)6)11-9(16)7-10(17-5)25-11/h7H,8H2,1-4,6H3,(H,18,19,21)/t15-/m0/s1
InChIKeyNJTOASRQYCIVMU-HNNXBMFYSA-N
XLogP3.32
TPSA92.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.93
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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-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-formyl-3-methylthiophen-2-yl)-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-yl]carbamate
CID 149145132
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-[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-[2,5-dimethyl-1,1-dioxo-5-(2,3,6-trifluorophenyl)-6H-1,2,4-thiadiazin-3-yl]carbamate
CID 77411659
tert-butyl N-[(3S)-3-(3-chloro-5-methylthiophen-2-yl)-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-yl]carbamate
CID 90137855
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-[(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-[(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
methyl 4-chloro-5-[(3S)-3,6-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,1-dioxo-2,6-dihydro-1,4-thiazin-3-yl]thiophene-2-carboxylate
CID 126633636
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is [C-]#[N+]c1cc(Cl)c([C@]2(C)CS(=O)(=O)N(C)C(NC(=O)OC(C)(C)C)=N2)s1.
What is the InChIKey of 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?
The InChIKey is NJTOASRQYCIVMU-HNNXBMFYSA-N. The full InChI is InChI=1S/C15H19ClN4O4S2/c1-14(2,3)24-13(21)18-12-19-15(4,8-26(22,23)20(12)6)11-9(16)7-10(17-5)25-11/h7H,8H2,1-4,6H3,(H,18,19,21)/t15-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 418.93 g/mol, XLogP of 3.32, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 123962560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).