phenyl N-[(2-chloro-1,3-thiazol-5-yl)methyl]-N-(N'-methyl-N-nitrocarbamimidoyl)carbamate

C13H12ClN5O4S — CID 19786885

IUPACphenyl N-[(2-chloro-1,3-thiazol-5-yl)methyl]-N-(N'-methyl-N-nitrocarbamimidoyl)carbamate
SMILESC/N=C(\N[N+](=O)[O-])N(Cc1cnc(Cl)s1)C(=O)Oc1ccccc1
InChIInChI=1S/C13H12ClN5O4S/c1-15-12(17-19(21)22)18(8-10-7-16-11(14)24-10)13(20)23-9-5-3-2-4-6-9/h2-7H,8H2,1H3,(H,15,17)
InChIKeyYKEGJEUFYSFVOT-UHFFFAOYSA-N
MW369.79 g/mol
LogP2.56
Rot. Bonds4

About phenyl N-[(2-chloro-1,3-thiazol-5-yl)methyl]-N-(N'-methyl-N-nitrocarbamimidoyl)carbamate

phenyl N-[(2-chloro-1,3-thiazol-5-yl)methyl]-N-(N'-methyl-N-nitrocarbamimidoyl)carbamate (PubChem CID 19786885) has the molecular formula C13H12ClN5O4S and a molecular weight of 369.79 g/mol. Its IUPAC name is phenyl N-[(2-chloro-1,3-thiazol-5-yl)methyl]-N-(N'-methyl-N-nitrocarbamimidoyl)carbamate.

Molecular Properties

Compound Namephenyl N-[(2-chloro-1,3-thiazol-5-yl)methyl]-N-(N'-methyl-N-nitrocarbamimidoyl)carbamate
PubChem CID19786885
Molecular FormulaC13H12ClN5O4S
Molecular Weight369.79 g/mol
Exact Mass369.03
IUPAC Namephenyl N-[(2-chloro-1,3-thiazol-5-yl)methyl]-N-(N'-methyl-N-nitrocarbamimidoyl)carbamate
SMILESC/N=C(\N[N+](=O)[O-])N(Cc1cnc(Cl)s1)C(=O)Oc1ccccc1
InChIInChI=1S/C13H12ClN5O4S/c1-15-12(17-19(21)22)18(8-10-7-16-11(14)24-10)13(20)23-9-5-3-2-4-6-9/h2-7H,8H2,1H3,(H,15,17)
InChIKeyYKEGJEUFYSFVOT-UHFFFAOYSA-N
XLogP2.56
TPSA109.96 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.79
LogP ≤ 52.56
H-Bond Donors ≤ 51
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

1-Hydroxy-1-[(2-phenoxy-1,3-thiazol-5-yl)methyl]urea
CID 15295332
benzyl N-[(2-chloro-1,3-thiazol-5-yl)methyl]-N-(N'-methyl-N-nitrocarbamimidoyl)carbamate
CID 19786873
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
phenyl N-[(2-chloro-1,3-thiazol-5-yl)methyl]-N-(C-methylsulfanyl-N-nitrocarbonimidoyl)carbamate
CID 70204869
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
phenyl N-methyl-N-[(2-methyl-1,3-thiazol-5-yl)methyl]carbamate
CID 61066753

Frequently Asked Questions

What is the IUPAC name of phenyl N-[(2-chloro-1,3-thiazol-5-yl)methyl]-N-(N'-methyl-N-nitrocarbamimidoyl)carbamate?
The IUPAC name of phenyl N-[(2-chloro-1,3-thiazol-5-yl)methyl]-N-(N'-methyl-N-nitrocarbamimidoyl)carbamate (CID 19786885) is phenyl N-[(2-chloro-1,3-thiazol-5-yl)methyl]-N-(N'-methyl-N-nitrocarbamimidoyl)carbamate.
What is the SMILES notation for phenyl N-[(2-chloro-1,3-thiazol-5-yl)methyl]-N-(N'-methyl-N-nitrocarbamimidoyl)carbamate?
The canonical SMILES for phenyl N-[(2-chloro-1,3-thiazol-5-yl)methyl]-N-(N'-methyl-N-nitrocarbamimidoyl)carbamate is C/N=C(\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-(N'-methyl-N-nitrocarbamimidoyl)carbamate?
The InChIKey is YKEGJEUFYSFVOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClN5O4S/c1-15-12(17-19(21)22)18(8-10-7-16-11(14)24-10)13(20)23-9-5-3-2-4-6-9/h2-7H,8H2,1H3,(H,15,17).
What are the key properties of phenyl N-[(2-chloro-1,3-thiazol-5-yl)methyl]-N-(N'-methyl-N-nitrocarbamimidoyl)carbamate?
phenyl N-[(2-chloro-1,3-thiazol-5-yl)methyl]-N-(N'-methyl-N-nitrocarbamimidoyl)carbamate has a molecular weight of 369.79 g/mol, XLogP of 2.56, 4 rotatable bonds, 1 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-(N'-methyl-N-nitrocarbamimidoyl)carbamate is sourced from PubChem (CID 19786885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).