phenyl N-[(2-chloro-1,3-thiazol-5-yl)methyl]-N-(C-methylsulfanyl-N-nitrocarbonimidoyl)carbamate

C13H11ClN4O4S2 — CID 70204869

IUPACphenyl N-[(2-chloro-1,3-thiazol-5-yl)methyl]-N-(C-methylsulfanyl-N-nitrocarbonimidoyl)carbamate
SMILESCSC(=N[N+](=O)[O-])N(Cc1cnc(Cl)s1)C(=O)Oc1ccccc1
InChIInChI=1S/C13H11ClN4O4S2/c1-23-12(16-18(20)21)17(8-10-7-15-11(14)24-10)13(19)22-9-5-3-2-4-6-9/h2-7H,8H2,1H3
InChIKeyGYFYZMXVYZFQML-UHFFFAOYSA-N
MW386.84 g/mol
LogP3.71
Rot. Bonds4

About phenyl N-[(2-chloro-1,3-thiazol-5-yl)methyl]-N-(C-methylsulfanyl-N-nitrocarbonimidoyl)carbamate

phenyl N-[(2-chloro-1,3-thiazol-5-yl)methyl]-N-(C-methylsulfanyl-N-nitrocarbonimidoyl)carbamate (PubChem CID 70204869) has the molecular formula C13H11ClN4O4S2 and a molecular weight of 386.84 g/mol. Its IUPAC name is phenyl N-[(2-chloro-1,3-thiazol-5-yl)methyl]-N-(C-methylsulfanyl-N-nitrocarbonimidoyl)carbamate.

Molecular Properties

Compound Namephenyl N-[(2-chloro-1,3-thiazol-5-yl)methyl]-N-(C-methylsulfanyl-N-nitrocarbonimidoyl)carbamate
PubChem CID70204869
Molecular FormulaC13H11ClN4O4S2
Molecular Weight386.84 g/mol
Exact Mass385.99
IUPAC Namephenyl N-[(2-chloro-1,3-thiazol-5-yl)methyl]-N-(C-methylsulfanyl-N-nitrocarbonimidoyl)carbamate
SMILESCSC(=N[N+](=O)[O-])N(Cc1cnc(Cl)s1)C(=O)Oc1ccccc1
InChIInChI=1S/C13H11ClN4O4S2/c1-23-12(16-18(20)21)17(8-10-7-15-11(14)24-10)13(19)22-9-5-3-2-4-6-9/h2-7H,8H2,1H3
InChIKeyGYFYZMXVYZFQML-UHFFFAOYSA-N
XLogP3.71
TPSA97.93 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.84
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'N-nitroso', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

phenyl N-[(2-chloro-1,3-thiazol-5-yl)methyl]-N-(N'-methyl-N-nitrocarbamimidoyl)carbamate
CID 19786885
[Nitro(1,3-thiazol-5-yl)methyl] phenyl carbonate
CID 21468069
1-(2-chloro-5-thiazolylmethyl)-I,3-diphenoxycarbonyl-3-methyl-2-nitroguanidine
CID 53745834
1-(2-Chloro-5-thiazolylmethyl)-3,3-dimethyl-2-nitro-1-phenoxythiocarbonylguanidine
CID 53814349
phenyl N-[[(2-chloro-1,3-thiazol-5-yl)methyl-nitroamino]-methylsulfanylmethylidene]carbamate
CID 57024757
benzyl N-[(2-chloro-1,3-thiazol-5-yl)methyl]-N-(C-methylsulfanyl-N-nitrocarbonimidoyl)carbamate
CID 70202979
benzyl N-[(2-chloro-1,3-thiazol-5-yl)methyl]-N-[(Z)-C-methylsulfanyl-N-nitrocarbonimidoyl]carbamate
CID 88209265
phenyl N-[(2-chloro-1,3-thiazol-5-yl)methyl]-N-[(E)-N-methyl-N'-nitro-N-phenoxycarbonylcarbamimidoyl]carbamate
CID 88209688
phenyl N-[(2-chloro-1,3-thiazol-5-yl)methyl]-N-[(Z)-C-methylsulfanyl-N-nitrocarbonimidoyl]carbamate
CID 88209985
1-(2-Chloro-5-thiazolylmethyl)-1-phenoxycarbonyl-3-methyl-2-nitroguanidine
CID 136331500
phenyl N-[(2-chloro-1,3-thiazol-5-yl)methyl]-N-[(E)-N-methyl-N'-nitrocarbamimidoyl]carbamate
CID 136468979
O-phenyl N-[(2-chloro-1,3-thiazol-5-yl)methyl]-N-[(E)-N,N-dimethyl-N'-nitrocarbamimidoyl]carbamothioate
CID 173278556

Frequently Asked Questions

What is the IUPAC name of phenyl N-[(2-chloro-1,3-thiazol-5-yl)methyl]-N-(C-methylsulfanyl-N-nitrocarbonimidoyl)carbamate?
The IUPAC name of phenyl N-[(2-chloro-1,3-thiazol-5-yl)methyl]-N-(C-methylsulfanyl-N-nitrocarbonimidoyl)carbamate (CID 70204869) is phenyl N-[(2-chloro-1,3-thiazol-5-yl)methyl]-N-(C-methylsulfanyl-N-nitrocarbonimidoyl)carbamate.
What is the SMILES notation for phenyl N-[(2-chloro-1,3-thiazol-5-yl)methyl]-N-(C-methylsulfanyl-N-nitrocarbonimidoyl)carbamate?
The canonical SMILES for phenyl N-[(2-chloro-1,3-thiazol-5-yl)methyl]-N-(C-methylsulfanyl-N-nitrocarbonimidoyl)carbamate is CSC(=N[N+](=O)[O-])N(Cc1cnc(Cl)s1)C(=O)Oc1ccccc1.
What is the InChIKey of phenyl N-[(2-chloro-1,3-thiazol-5-yl)methyl]-N-(C-methylsulfanyl-N-nitrocarbonimidoyl)carbamate?
The InChIKey is GYFYZMXVYZFQML-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClN4O4S2/c1-23-12(16-18(20)21)17(8-10-7-15-11(14)24-10)13(19)22-9-5-3-2-4-6-9/h2-7H,8H2,1H3.
What are the key properties of phenyl N-[(2-chloro-1,3-thiazol-5-yl)methyl]-N-(C-methylsulfanyl-N-nitrocarbonimidoyl)carbamate?
phenyl N-[(2-chloro-1,3-thiazol-5-yl)methyl]-N-(C-methylsulfanyl-N-nitrocarbonimidoyl)carbamate has a molecular weight of 386.84 g/mol, XLogP of 3.71, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl N-[(2-chloro-1,3-thiazol-5-yl)methyl]-N-(C-methylsulfanyl-N-nitrocarbonimidoyl)carbamate is sourced from PubChem (CID 70204869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).