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

C14H14ClN5O4S — CID 19786873

IUPACbenzyl 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)OCc1ccccc1
InChIInChI=1S/C14H14ClN5O4S/c1-16-13(18-20(22)23)19(8-11-7-17-12(15)25-11)14(21)24-9-10-5-3-2-4-6-10/h2-7H,8-9H2,1H3,(H,16,18)
InChIKeyABMZYURNMCIHJI-UHFFFAOYSA-N
MW383.82 g/mol
LogP2.70
Rot. Bonds5

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

benzyl N-[(2-chloro-1,3-thiazol-5-yl)methyl]-N-(N'-methyl-N-nitrocarbamimidoyl)carbamate (PubChem CID 19786873) has the molecular formula C14H14ClN5O4S and a molecular weight of 383.82 g/mol. Its IUPAC name is benzyl N-[(2-chloro-1,3-thiazol-5-yl)methyl]-N-(N'-methyl-N-nitrocarbamimidoyl)carbamate.

Molecular Properties

Compound Namebenzyl N-[(2-chloro-1,3-thiazol-5-yl)methyl]-N-(N'-methyl-N-nitrocarbamimidoyl)carbamate
PubChem CID19786873
Molecular FormulaC14H14ClN5O4S
Molecular Weight383.82 g/mol
Exact Mass383.05
IUPAC Namebenzyl 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)OCc1ccccc1
InChIInChI=1S/C14H14ClN5O4S/c1-16-13(18-20(22)23)19(8-11-7-17-12(15)25-11)14(21)24-9-10-5-3-2-4-6-10/h2-7H,8-9H2,1H3,(H,16,18)
InChIKeyABMZYURNMCIHJI-UHFFFAOYSA-N
XLogP2.70
TPSA109.96 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.82
LogP ≤ 52.70
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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Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2-chloro-1,3-thiazol-5-yl)methyl]-N-(N'-methyl-N-nitrocarbamimidoyl)carbamate?
The IUPAC name of benzyl N-[(2-chloro-1,3-thiazol-5-yl)methyl]-N-(N'-methyl-N-nitrocarbamimidoyl)carbamate (CID 19786873) is benzyl N-[(2-chloro-1,3-thiazol-5-yl)methyl]-N-(N'-methyl-N-nitrocarbamimidoyl)carbamate.
What is the SMILES notation for benzyl N-[(2-chloro-1,3-thiazol-5-yl)methyl]-N-(N'-methyl-N-nitrocarbamimidoyl)carbamate?
The canonical SMILES for benzyl 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)OCc1ccccc1.
What is the InChIKey of benzyl N-[(2-chloro-1,3-thiazol-5-yl)methyl]-N-(N'-methyl-N-nitrocarbamimidoyl)carbamate?
The InChIKey is ABMZYURNMCIHJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClN5O4S/c1-16-13(18-20(22)23)19(8-11-7-17-12(15)25-11)14(21)24-9-10-5-3-2-4-6-10/h2-7H,8-9H2,1H3,(H,16,18).
What are the key properties of benzyl N-[(2-chloro-1,3-thiazol-5-yl)methyl]-N-(N'-methyl-N-nitrocarbamimidoyl)carbamate?
benzyl N-[(2-chloro-1,3-thiazol-5-yl)methyl]-N-(N'-methyl-N-nitrocarbamimidoyl)carbamate has a molecular weight of 383.82 g/mol, XLogP of 2.70, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2-chloro-1,3-thiazol-5-yl)methyl]-N-(N'-methyl-N-nitrocarbamimidoyl)carbamate is sourced from PubChem (CID 19786873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).