ethane;2-(5-fluorofuran-2-yl)-1H-pyrrole;2-(5-hexylfuran-2-yl)-1H-pyrrole;2-(5-methylfuran-2-yl)-1H-pyrrole;[5-(1H-pyrrol-2-yl)furan-2-yl]methanethiol;5-(1H-pyrrol-2-yl)-1,3-thiazole

C57H79FN6O4S2 — CID 157273289

IUPACethane;2-(5-fluorofuran-2-yl)-1H-pyrrole;2-(5-hexylfuran-2-yl)-1H-pyrrole;2-(5-methylfuran-2-yl)-1H-pyrrole;[5-(1H-pyrrol-2-yl)furan-2-yl]methanethiol;5-(1H-pyrrol-2-yl)-1,3-thiazole
SMILESCC.CC.CC.CC.CC.CCCCCCc1ccc(-c2ccc[nH]2)o1.Cc1ccc(-c2ccc[nH]2)o1.Fc1ccc(-c2ccc[nH]2)o1.SCc1ccc(-c2ccc[nH]2)o1.c1c[nH]c(-c2cncs2)c1
InChIInChI=1S/C14H19NO.C9H9NOS.C9H9NO.C8H6FNO.C7H6N2S.5C2H6/c1-2-3-4-5-7-12-9-10-14(16-12)13-8-6-11-15-13;12-6-7-3-4-9(11-7)8-2-1-5-10-8;1-7-4-5-9(11-7)8-3-2-6-10-8;9-8-4-3-7(11-8)6-2-1-5-10-6;1-2-6(9-3-1)7-4-8-5-10-7;5*1-2/h6,8-11,15H,2-5,7H2,1H3;1-5,10,12H,6H2;2-6,10H,1H3;1-5,10H;1-5,9H;5*1-2H3
InChIKeyAYUDVQWFBHJZIJ-UHFFFAOYSA-N
MW995.43 g/mol
LogP19.37
Rot. Bonds11

About ethane;2-(5-fluorofuran-2-yl)-1H-pyrrole;2-(5-hexylfuran-2-yl)-1H-pyrrole;2-(5-methylfuran-2-yl)-1H-pyrrole;[5-(1H-pyrrol-2-yl)furan-2-yl]methanethiol;5-(1H-pyrrol-2-yl)-1,3-thiazole

ethane;2-(5-fluorofuran-2-yl)-1H-pyrrole;2-(5-hexylfuran-2-yl)-1H-pyrrole;2-(5-methylfuran-2-yl)-1H-pyrrole;[5-(1H-pyrrol-2-yl)furan-2-yl]methanethiol;5-(1H-pyrrol-2-yl)-1,3-thiazole (PubChem CID 157273289) has the molecular formula C57H79FN6O4S2 and a molecular weight of 995.43 g/mol. Its IUPAC name is ethane;2-(5-fluorofuran-2-yl)-1H-pyrrole;2-(5-hexylfuran-2-yl)-1H-pyrrole;2-(5-methylfuran-2-yl)-1H-pyrrole;[5-(1H-pyrrol-2-yl)furan-2-yl]methanethiol;5-(1H-pyrrol-2-yl)-1,3-thiazole.

Molecular Properties

Compound Nameethane;2-(5-fluorofuran-2-yl)-1H-pyrrole;2-(5-hexylfuran-2-yl)-1H-pyrrole;2-(5-methylfuran-2-yl)-1H-pyrrole;[5-(1H-pyrrol-2-yl)furan-2-yl]methanethiol;5-(1H-pyrrol-2-yl)-1,3-thiazole
PubChem CID157273289
Molecular FormulaC57H79FN6O4S2
Molecular Weight995.43 g/mol
Exact Mass994.56
IUPAC Nameethane;2-(5-fluorofuran-2-yl)-1H-pyrrole;2-(5-hexylfuran-2-yl)-1H-pyrrole;2-(5-methylfuran-2-yl)-1H-pyrrole;[5-(1H-pyrrol-2-yl)furan-2-yl]methanethiol;5-(1H-pyrrol-2-yl)-1,3-thiazole
SMILESCC.CC.CC.CC.CC.CCCCCCc1ccc(-c2ccc[nH]2)o1.Cc1ccc(-c2ccc[nH]2)o1.Fc1ccc(-c2ccc[nH]2)o1.SCc1ccc(-c2ccc[nH]2)o1.c1c[nH]c(-c2cncs2)c1
InChIInChI=1S/C14H19NO.C9H9NOS.C9H9NO.C8H6FNO.C7H6N2S.5C2H6/c1-2-3-4-5-7-12-9-10-14(16-12)13-8-6-11-15-13;12-6-7-3-4-9(11-7)8-2-1-5-10-8;1-7-4-5-9(11-7)8-3-2-6-10-8;9-8-4-3-7(11-8)6-2-1-5-10-6;1-2-6(9-3-1)7-4-8-5-10-7;5*1-2/h6,8-11,15H,2-5,7H2,1H3;1-5,10,12H,6H2;2-6,10H,1H3;1-5,10H;1-5,9H;5*1-2H3
InChIKeyAYUDVQWFBHJZIJ-UHFFFAOYSA-N
XLogP19.37
TPSA144.40 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500995.43
LogP ≤ 519.37
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze ethane;2-(5-fluorofuran-2-yl)-1H-pyrrole;2-(5-hexylfuran-2-yl)-1H-pyrrole;2-(5-methylfuran-2-yl)-1H-pyrrole;[5-(1H-pyrrol-2-yl)furan-2-yl]methanethiol;5-(1H-pyrrol-2-yl)-1,3-thiazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethane;2-(5-fluorofuran-2-yl)-1H-pyrrole;2-(5-hexylfuran-2-yl)-1H-pyrrole;2-(5-methylfuran-2-yl)-1H-pyrrole;[5-(1H-pyrrol-2-yl)furan-2-yl]methanethiol;5-(1H-pyrrol-2-yl)-1,3-thiazole?
The IUPAC name of ethane;2-(5-fluorofuran-2-yl)-1H-pyrrole;2-(5-hexylfuran-2-yl)-1H-pyrrole;2-(5-methylfuran-2-yl)-1H-pyrrole;[5-(1H-pyrrol-2-yl)furan-2-yl]methanethiol;5-(1H-pyrrol-2-yl)-1,3-thiazole (CID 157273289) is ethane;2-(5-fluorofuran-2-yl)-1H-pyrrole;2-(5-hexylfuran-2-yl)-1H-pyrrole;2-(5-methylfuran-2-yl)-1H-pyrrole;[5-(1H-pyrrol-2-yl)furan-2-yl]methanethiol;5-(1H-pyrrol-2-yl)-1,3-thiazole.
What is the SMILES notation for ethane;2-(5-fluorofuran-2-yl)-1H-pyrrole;2-(5-hexylfuran-2-yl)-1H-pyrrole;2-(5-methylfuran-2-yl)-1H-pyrrole;[5-(1H-pyrrol-2-yl)furan-2-yl]methanethiol;5-(1H-pyrrol-2-yl)-1,3-thiazole?
The canonical SMILES for ethane;2-(5-fluorofuran-2-yl)-1H-pyrrole;2-(5-hexylfuran-2-yl)-1H-pyrrole;2-(5-methylfuran-2-yl)-1H-pyrrole;[5-(1H-pyrrol-2-yl)furan-2-yl]methanethiol;5-(1H-pyrrol-2-yl)-1,3-thiazole is CC.CC.CC.CC.CC.CCCCCCc1ccc(-c2ccc[nH]2)o1.Cc1ccc(-c2ccc[nH]2)o1.Fc1ccc(-c2ccc[nH]2)o1.SCc1ccc(-c2ccc[nH]2)o1.c1c[nH]c(-c2cncs2)c1.
What is the InChIKey of ethane;2-(5-fluorofuran-2-yl)-1H-pyrrole;2-(5-hexylfuran-2-yl)-1H-pyrrole;2-(5-methylfuran-2-yl)-1H-pyrrole;[5-(1H-pyrrol-2-yl)furan-2-yl]methanethiol;5-(1H-pyrrol-2-yl)-1,3-thiazole?
The InChIKey is AYUDVQWFBHJZIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO.C9H9NOS.C9H9NO.C8H6FNO.C7H6N2S.5C2H6/c1-2-3-4-5-7-12-9-10-14(16-12)13-8-6-11-15-13;12-6-7-3-4-9(11-7)8-2-1-5-10-8;1-7-4-5-9(11-7)8-3-2-6-10-8;9-8-4-3-7(11-8)6-2-1-5-10-6;1-2-6(9-3-1)7-4-8-5-10-7;5*1-2/h6,8-11,15H,2-5,7H2,1H3;1-5,10,12H,6H2;2-6,10H,1H3;1-5,10H;1-5,9H;5*1-2H3.
What are the key properties of ethane;2-(5-fluorofuran-2-yl)-1H-pyrrole;2-(5-hexylfuran-2-yl)-1H-pyrrole;2-(5-methylfuran-2-yl)-1H-pyrrole;[5-(1H-pyrrol-2-yl)furan-2-yl]methanethiol;5-(1H-pyrrol-2-yl)-1,3-thiazole?
ethane;2-(5-fluorofuran-2-yl)-1H-pyrrole;2-(5-hexylfuran-2-yl)-1H-pyrrole;2-(5-methylfuran-2-yl)-1H-pyrrole;[5-(1H-pyrrol-2-yl)furan-2-yl]methanethiol;5-(1H-pyrrol-2-yl)-1,3-thiazole has a molecular weight of 995.43 g/mol, XLogP of 19.37, 11 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-(5-fluorofuran-2-yl)-1H-pyrrole;2-(5-hexylfuran-2-yl)-1H-pyrrole;2-(5-methylfuran-2-yl)-1H-pyrrole;[5-(1H-pyrrol-2-yl)furan-2-yl]methanethiol;5-(1H-pyrrol-2-yl)-1,3-thiazole is sourced from PubChem (CID 157273289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).