methyl 5-[1-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]ethyl]furan-2-carboxylate

C15H12N2O5S2 — CID 47026117

IUPACmethyl 5-[1-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]ethyl]furan-2-carboxylate
SMILESCOC(=O)c1ccc(C(C)Sc2nc3ccc([N+](=O)[O-])cc3s2)o1
InChIInChI=1S/C15H12N2O5S2/c1-8(11-5-6-12(22-11)14(18)21-2)23-15-16-10-4-3-9(17(19)20)7-13(10)24-15/h3-8H,1-2H3
InChIKeyBPWZJVYTGBBFPQ-UHFFFAOYSA-N
MW364.40 g/mol
LogP4.44
Rot. Bonds5

About methyl 5-[1-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]ethyl]furan-2-carboxylate

methyl 5-[1-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]ethyl]furan-2-carboxylate (PubChem CID 47026117) has the molecular formula C15H12N2O5S2 and a molecular weight of 364.40 g/mol. Its IUPAC name is methyl 5-[1-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]ethyl]furan-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[1-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]ethyl]furan-2-carboxylate
PubChem CID47026117
Molecular FormulaC15H12N2O5S2
Molecular Weight364.40 g/mol
Exact Mass364.02
IUPAC Namemethyl 5-[1-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]ethyl]furan-2-carboxylate
SMILESCOC(=O)c1ccc(C(C)Sc2nc3ccc([N+](=O)[O-])cc3s2)o1
InChIInChI=1S/C15H12N2O5S2/c1-8(11-5-6-12(22-11)14(18)21-2)23-15-16-10-4-3-9(17(19)20)7-13(10)24-15/h3-8H,1-2H3
InChIKeyBPWZJVYTGBBFPQ-UHFFFAOYSA-N
XLogP4.44
TPSA95.47 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.40
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

6-nitro-2-propan-2-ylsulfanyl-1,3-benzothiazole
CID 878064
methyl 2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]acetate
CID 878284
(2S)-1-(4-fluorophenyl)-2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]propan-1-one
CID 8916219
[(R)-(6-nitro-1,3-benzothiazol-2-yl)sulfanyl-phenylmethyl] acetate
CID 1416707
[(S)-(6-nitro-1,3-benzothiazol-2-yl)sulfanyl-phenylmethyl] acetate
CID 1416705
(2R)-2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]-N-(2,4,6-trimethylphenyl)propanamide
CID 7034648
2-(2-methylpropylsulfanyl)-6-nitro-1,3-benzothiazole
CID 71374982
2-[(1S)-1-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]ethyl]-5-thiophen-2-yl-1,3,4-oxadiazole
CID 7702374
N-(2-methylpropyl)-2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]acetamide
CID 2434623
(2R)-N-ethyl-2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]-N-phenylpropanamide
CID 8916171
N,N-bis(2-methoxyethyl)-2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]acetamide
CID 8916047
N-(2-methoxyethyl)-2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]acetamide
CID 8018891

Frequently Asked Questions

What is the IUPAC name of methyl 5-[1-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]ethyl]furan-2-carboxylate?
The IUPAC name of methyl 5-[1-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]ethyl]furan-2-carboxylate (CID 47026117) is methyl 5-[1-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]ethyl]furan-2-carboxylate.
What is the SMILES notation for methyl 5-[1-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]ethyl]furan-2-carboxylate?
The canonical SMILES for methyl 5-[1-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]ethyl]furan-2-carboxylate is COC(=O)c1ccc(C(C)Sc2nc3ccc([N+](=O)[O-])cc3s2)o1.
What is the InChIKey of methyl 5-[1-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]ethyl]furan-2-carboxylate?
The InChIKey is BPWZJVYTGBBFPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N2O5S2/c1-8(11-5-6-12(22-11)14(18)21-2)23-15-16-10-4-3-9(17(19)20)7-13(10)24-15/h3-8H,1-2H3.
What are the key properties of methyl 5-[1-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]ethyl]furan-2-carboxylate?
methyl 5-[1-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]ethyl]furan-2-carboxylate has a molecular weight of 364.40 g/mol, XLogP of 4.44, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[1-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]ethyl]furan-2-carboxylate is sourced from PubChem (CID 47026117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).