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

C21H25N5O3S2 — CID 143804859

IUPACN-[2-[5-[2-(furan-2-yl)-1-methylbenzimidazol-5-yl]-2-oxo-6H-1,3,4-thiadiazin-3-yl]ethyl]butane-1-sulfinamide
SMILESCCCCS(=O)NCCN1N=C(c2ccc3c(c2)nc(-c2ccco2)n3C)CSC1=O
InChIInChI=1S/C21H25N5O3S2/c1-3-4-12-31(28)22-9-10-26-21(27)30-14-17(24-26)15-7-8-18-16(13-15)23-20(25(18)2)19-6-5-11-29-19/h5-8,11,13,22H,3-4,9-10,12,14H2,1-2H3
InChIKeyFAKDOKQFMPDFSA-UHFFFAOYSA-N
MW459.60 g/mol
LogP3.76
Rot. Bonds9

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

N-[2-[5-[2-(furan-2-yl)-1-methylbenzimidazol-5-yl]-2-oxo-6H-1,3,4-thiadiazin-3-yl]ethyl]butane-1-sulfinamide (PubChem CID 143804859) has the molecular formula C21H25N5O3S2 and a molecular weight of 459.60 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]butane-1-sulfinamide.

Molecular Properties

Compound NameN-[2-[5-[2-(furan-2-yl)-1-methylbenzimidazol-5-yl]-2-oxo-6H-1,3,4-thiadiazin-3-yl]ethyl]butane-1-sulfinamide
PubChem CID143804859
Molecular FormulaC21H25N5O3S2
Molecular Weight459.60 g/mol
Exact Mass459.14
IUPAC NameN-[2-[5-[2-(furan-2-yl)-1-methylbenzimidazol-5-yl]-2-oxo-6H-1,3,4-thiadiazin-3-yl]ethyl]butane-1-sulfinamide
SMILESCCCCS(=O)NCCN1N=C(c2ccc3c(c2)nc(-c2ccco2)n3C)CSC1=O
InChIInChI=1S/C21H25N5O3S2/c1-3-4-12-31(28)22-9-10-26-21(27)30-14-17(24-26)15-7-8-18-16(13-15)23-20(25(18)2)19-6-5-11-29-19/h5-8,11,13,22H,3-4,9-10,12,14H2,1-2H3
InChIKeyFAKDOKQFMPDFSA-UHFFFAOYSA-N
XLogP3.76
TPSA92.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.60
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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]butane-1-sulfinamide?
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]butane-1-sulfinamide (CID 143804859) is N-[2-[5-[2-(furan-2-yl)-1-methylbenzimidazol-5-yl]-2-oxo-6H-1,3,4-thiadiazin-3-yl]ethyl]butane-1-sulfinamide.
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]butane-1-sulfinamide?
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]butane-1-sulfinamide is CCCCS(=O)NCCN1N=C(c2ccc3c(c2)nc(-c2ccco2)n3C)CSC1=O.
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]butane-1-sulfinamide?
The InChIKey is FAKDOKQFMPDFSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O3S2/c1-3-4-12-31(28)22-9-10-26-21(27)30-14-17(24-26)15-7-8-18-16(13-15)23-20(25(18)2)19-6-5-11-29-19/h5-8,11,13,22H,3-4,9-10,12,14H2,1-2H3.
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]butane-1-sulfinamide?
N-[2-[5-[2-(furan-2-yl)-1-methylbenzimidazol-5-yl]-2-oxo-6H-1,3,4-thiadiazin-3-yl]ethyl]butane-1-sulfinamide has a molecular weight of 459.60 g/mol, XLogP of 3.76, 9 rotatable bonds, 1 hydrogen bond donors, and 7 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]butane-1-sulfinamide is sourced from PubChem (CID 143804859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).