7-[2-[2-[3-fluoro-5-[[4-(3-methylfuran-2-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethylamino]-1-hydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one

C32H37FN4O6S — CID 67292451

IUPAC7-[2-[2-[3-fluoro-5-[[4-(3-methylfuran-2-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethylamino]-1-hydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one
SMILESCc1ccoc1C(=O)N1CCOC2(CCN(Cc3cc(F)cc(CCNCC(O)c4ccc(O)c5[nH]c(=O)sc45)c3)CC2)C1
InChIInChI=1S/C32H37FN4O6S/c1-20-5-12-42-28(20)30(40)37-11-13-43-32(19-37)6-9-36(10-7-32)18-22-14-21(15-23(33)16-22)4-8-34-17-26(39)24-2-3-25(38)27-29(24)44-31(41)35-27/h2-3,5,12,14-16,26,34,38-39H,4,6-11,13,17-19H2,1H3,(H,35,41)
InChIKeyFWEUBEAOYYEWOT-UHFFFAOYSA-N
MW624.74 g/mol
LogP3.71
Rot. Bonds9

About 7-[2-[2-[3-fluoro-5-[[4-(3-methylfuran-2-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethylamino]-1-hydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one

7-[2-[2-[3-fluoro-5-[[4-(3-methylfuran-2-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethylamino]-1-hydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one (PubChem CID 67292451) has the molecular formula C32H37FN4O6S and a molecular weight of 624.74 g/mol. Its IUPAC name is 7-[2-[2-[3-fluoro-5-[[4-(3-methylfuran-2-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethylamino]-1-hydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one.

Molecular Properties

Compound Name7-[2-[2-[3-fluoro-5-[[4-(3-methylfuran-2-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethylamino]-1-hydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one
PubChem CID67292451
Molecular FormulaC32H37FN4O6S
Molecular Weight624.74 g/mol
Exact Mass624.24
IUPAC Name7-[2-[2-[3-fluoro-5-[[4-(3-methylfuran-2-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethylamino]-1-hydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one
SMILESCc1ccoc1C(=O)N1CCOC2(CCN(Cc3cc(F)cc(CCNCC(O)c4ccc(O)c5[nH]c(=O)sc45)c3)CC2)C1
InChIInChI=1S/C32H37FN4O6S/c1-20-5-12-42-28(20)30(40)37-11-13-43-32(19-37)6-9-36(10-7-32)18-22-14-21(15-23(33)16-22)4-8-34-17-26(39)24-2-3-25(38)27-29(24)44-31(41)35-27/h2-3,5,12,14-16,26,34,38-39H,4,6-11,13,17-19H2,1H3,(H,35,41)
InChIKeyFWEUBEAOYYEWOT-UHFFFAOYSA-N
XLogP3.71
TPSA131.27 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500624.74
LogP ≤ 53.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 7-[2-[2-[3-fluoro-5-[[4-(3-methylfuran-2-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethylamino]-1-hydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-[2-[2-[3-fluoro-5-[[4-(3-methylfuran-2-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethylamino]-1-hydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one?
The IUPAC name of 7-[2-[2-[3-fluoro-5-[[4-(3-methylfuran-2-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethylamino]-1-hydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one (CID 67292451) is 7-[2-[2-[3-fluoro-5-[[4-(3-methylfuran-2-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethylamino]-1-hydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one.
What is the SMILES notation for 7-[2-[2-[3-fluoro-5-[[4-(3-methylfuran-2-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethylamino]-1-hydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one?
The canonical SMILES for 7-[2-[2-[3-fluoro-5-[[4-(3-methylfuran-2-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethylamino]-1-hydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one is Cc1ccoc1C(=O)N1CCOC2(CCN(Cc3cc(F)cc(CCNCC(O)c4ccc(O)c5[nH]c(=O)sc45)c3)CC2)C1.
What is the InChIKey of 7-[2-[2-[3-fluoro-5-[[4-(3-methylfuran-2-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethylamino]-1-hydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one?
The InChIKey is FWEUBEAOYYEWOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37FN4O6S/c1-20-5-12-42-28(20)30(40)37-11-13-43-32(19-37)6-9-36(10-7-32)18-22-14-21(15-23(33)16-22)4-8-34-17-26(39)24-2-3-25(38)27-29(24)44-31(41)35-27/h2-3,5,12,14-16,26,34,38-39H,4,6-11,13,17-19H2,1H3,(H,35,41).
What are the key properties of 7-[2-[2-[3-fluoro-5-[[4-(3-methylfuran-2-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethylamino]-1-hydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one?
7-[2-[2-[3-fluoro-5-[[4-(3-methylfuran-2-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethylamino]-1-hydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one has a molecular weight of 624.74 g/mol, XLogP of 3.71, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-[2-[3-fluoro-5-[[4-(3-methylfuran-2-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethylamino]-1-hydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one is sourced from PubChem (CID 67292451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).