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

C14H13ClN4O4S2 — CID 70202979

IUPACbenzyl 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)OCc1ccccc1
InChIInChI=1S/C14H13ClN4O4S2/c1-24-13(17-19(21)22)18(8-11-7-16-12(15)25-11)14(20)23-9-10-5-3-2-4-6-10/h2-7H,8-9H2,1H3
InChIKeyOUIPMQLZTAVHGL-UHFFFAOYSA-N
MW400.87 g/mol
LogP3.85
Rot. Bonds5

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

benzyl N-[(2-chloro-1,3-thiazol-5-yl)methyl]-N-(C-methylsulfanyl-N-nitrocarbonimidoyl)carbamate (PubChem CID 70202979) has the molecular formula C14H13ClN4O4S2 and a molecular weight of 400.87 g/mol. Its IUPAC name is benzyl N-[(2-chloro-1,3-thiazol-5-yl)methyl]-N-(C-methylsulfanyl-N-nitrocarbonimidoyl)carbamate.

Molecular Properties

Compound Namebenzyl N-[(2-chloro-1,3-thiazol-5-yl)methyl]-N-(C-methylsulfanyl-N-nitrocarbonimidoyl)carbamate
PubChem CID70202979
Molecular FormulaC14H13ClN4O4S2
Molecular Weight400.87 g/mol
Exact Mass400.01
IUPAC Namebenzyl 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)OCc1ccccc1
InChIInChI=1S/C14H13ClN4O4S2/c1-24-13(17-19(21)22)18(8-11-7-16-12(15)25-11)14(20)23-9-10-5-3-2-4-6-10/h2-7H,8-9H2,1H3
InChIKeyOUIPMQLZTAVHGL-UHFFFAOYSA-N
XLogP3.85
TPSA97.93 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.87
LogP ≤ 53.85
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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Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2-chloro-1,3-thiazol-5-yl)methyl]-N-(C-methylsulfanyl-N-nitrocarbonimidoyl)carbamate?
The IUPAC name of benzyl N-[(2-chloro-1,3-thiazol-5-yl)methyl]-N-(C-methylsulfanyl-N-nitrocarbonimidoyl)carbamate (CID 70202979) is benzyl N-[(2-chloro-1,3-thiazol-5-yl)methyl]-N-(C-methylsulfanyl-N-nitrocarbonimidoyl)carbamate.
What is the SMILES notation for benzyl N-[(2-chloro-1,3-thiazol-5-yl)methyl]-N-(C-methylsulfanyl-N-nitrocarbonimidoyl)carbamate?
The canonical SMILES for benzyl 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)OCc1ccccc1.
What is the InChIKey of benzyl N-[(2-chloro-1,3-thiazol-5-yl)methyl]-N-(C-methylsulfanyl-N-nitrocarbonimidoyl)carbamate?
The InChIKey is OUIPMQLZTAVHGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClN4O4S2/c1-24-13(17-19(21)22)18(8-11-7-16-12(15)25-11)14(20)23-9-10-5-3-2-4-6-10/h2-7H,8-9H2,1H3.
What are the key properties of benzyl N-[(2-chloro-1,3-thiazol-5-yl)methyl]-N-(C-methylsulfanyl-N-nitrocarbonimidoyl)carbamate?
benzyl N-[(2-chloro-1,3-thiazol-5-yl)methyl]-N-(C-methylsulfanyl-N-nitrocarbonimidoyl)carbamate has a molecular weight of 400.87 g/mol, XLogP of 3.85, 5 rotatable bonds, 0 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-(C-methylsulfanyl-N-nitrocarbonimidoyl)carbamate is sourced from PubChem (CID 70202979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).