N-[2-[5-[2-(furan-2-yl)-1-methylbenzimidazol-5-yl]-2-oxo-6H-1,3,4-thiadiazin-3-yl]ethyl]methanesulfonamide

C18H19N5O4S2 — CID 59569013

IUPACN-[2-[5-[2-(furan-2-yl)-1-methylbenzimidazol-5-yl]-2-oxo-6H-1,3,4-thiadiazin-3-yl]ethyl]methanesulfonamide
SMILESCn1c(-c2ccco2)nc2cc(C3=NN(CCNS(C)(=O)=O)C(=O)SC3)ccc21
InChIInChI=1S/C18H19N5O4S2/c1-22-15-6-5-12(10-13(15)20-17(22)16-4-3-9-27-16)14-11-28-18(24)23(21-14)8-7-19-29(2,25)26/h3-6,9-10,19H,7-8,11H2,1-2H3
InChIKeyJQNHLWLFAUVAQO-UHFFFAOYSA-N
MW433.52 g/mol
LogP2.26
Rot. Bonds6

About N-[2-[5-[2-(furan-2-yl)-1-methylbenzimidazol-5-yl]-2-oxo-6H-1,3,4-thiadiazin-3-yl]ethyl]methanesulfonamide

N-[2-[5-[2-(furan-2-yl)-1-methylbenzimidazol-5-yl]-2-oxo-6H-1,3,4-thiadiazin-3-yl]ethyl]methanesulfonamide (PubChem CID 59569013) has the molecular formula C18H19N5O4S2 and a molecular weight of 433.52 g/mol. Its IUPAC name is N-[2-[5-[2-(furan-2-yl)-1-methylbenzimidazol-5-yl]-2-oxo-6H-1,3,4-thiadiazin-3-yl]ethyl]methanesulfonamide.

Molecular Properties

Compound NameN-[2-[5-[2-(furan-2-yl)-1-methylbenzimidazol-5-yl]-2-oxo-6H-1,3,4-thiadiazin-3-yl]ethyl]methanesulfonamide
PubChem CID59569013
Molecular FormulaC18H19N5O4S2
Molecular Weight433.52 g/mol
Exact Mass433.09
IUPAC NameN-[2-[5-[2-(furan-2-yl)-1-methylbenzimidazol-5-yl]-2-oxo-6H-1,3,4-thiadiazin-3-yl]ethyl]methanesulfonamide
SMILESCn1c(-c2ccco2)nc2cc(C3=NN(CCNS(C)(=O)=O)C(=O)SC3)ccc21
InChIInChI=1S/C18H19N5O4S2/c1-22-15-6-5-12(10-13(15)20-17(22)16-4-3-9-27-16)14-11-28-18(24)23(21-14)8-7-19-29(2,25)26/h3-6,9-10,19H,7-8,11H2,1-2H3
InChIKeyJQNHLWLFAUVAQO-UHFFFAOYSA-N
XLogP2.26
TPSA109.80 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.52
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-[5-[2-(furan-2-yl)-1-methylbenzimidazol-5-yl]-2-oxo-6H-1,3,4-thiadiazin-3-yl]ethyl]methanesulfonamide?
The IUPAC name of N-[2-[5-[2-(furan-2-yl)-1-methylbenzimidazol-5-yl]-2-oxo-6H-1,3,4-thiadiazin-3-yl]ethyl]methanesulfonamide (CID 59569013) is N-[2-[5-[2-(furan-2-yl)-1-methylbenzimidazol-5-yl]-2-oxo-6H-1,3,4-thiadiazin-3-yl]ethyl]methanesulfonamide.
What is the SMILES notation for N-[2-[5-[2-(furan-2-yl)-1-methylbenzimidazol-5-yl]-2-oxo-6H-1,3,4-thiadiazin-3-yl]ethyl]methanesulfonamide?
The canonical SMILES for N-[2-[5-[2-(furan-2-yl)-1-methylbenzimidazol-5-yl]-2-oxo-6H-1,3,4-thiadiazin-3-yl]ethyl]methanesulfonamide is Cn1c(-c2ccco2)nc2cc(C3=NN(CCNS(C)(=O)=O)C(=O)SC3)ccc21.
What is the InChIKey of N-[2-[5-[2-(furan-2-yl)-1-methylbenzimidazol-5-yl]-2-oxo-6H-1,3,4-thiadiazin-3-yl]ethyl]methanesulfonamide?
The InChIKey is JQNHLWLFAUVAQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N5O4S2/c1-22-15-6-5-12(10-13(15)20-17(22)16-4-3-9-27-16)14-11-28-18(24)23(21-14)8-7-19-29(2,25)26/h3-6,9-10,19H,7-8,11H2,1-2H3.
What are the key properties of N-[2-[5-[2-(furan-2-yl)-1-methylbenzimidazol-5-yl]-2-oxo-6H-1,3,4-thiadiazin-3-yl]ethyl]methanesulfonamide?
N-[2-[5-[2-(furan-2-yl)-1-methylbenzimidazol-5-yl]-2-oxo-6H-1,3,4-thiadiazin-3-yl]ethyl]methanesulfonamide has a molecular weight of 433.52 g/mol, XLogP of 2.26, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[5-[2-(furan-2-yl)-1-methylbenzimidazol-5-yl]-2-oxo-6H-1,3,4-thiadiazin-3-yl]ethyl]methanesulfonamide is sourced from PubChem (CID 59569013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).