2-[4-[[(Z)-3-amino-2-(3-fluorophenyl)prop-2-enylidene]amino]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyloxy-4-[4-(3-fluorophenyl)pyrazol-1-yl]hexane-1,3,5-triol

C30H36F2N4O8S — CID 164873501

IUPAC2-[4-[[(Z)-3-amino-2-(3-fluorophenyl)prop-2-enylidene]amino]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyloxy-4-[4-(3-fluorophenyl)pyrazol-1-yl]hexane-1,3,5-triol
SMILESCC(O)C(C(O)C(CO)OSC1OC(CO)C(O)C(/N=C/C(=C\N)c2cccc(F)c2)C1O)n1cc(-c2cccc(F)c2)cn1
InChIInChI=1S/C30H36F2N4O8S/c1-16(39)26(36-13-20(12-35-36)18-5-3-7-22(32)9-18)28(41)24(15-38)44-45-30-29(42)25(27(40)23(14-37)43-30)34-11-19(10-33)17-4-2-6-21(31)8-17/h2-13,16,23-30,37-42H,14-15,33H2,1H3/b19-10+,34-11+
InChIKeyLUJFCFSKBLCRNF-QIGMZUGTSA-N
MW650.70 g/mol
LogP1.01
Rot. Bonds13

About 2-[4-[[(Z)-3-amino-2-(3-fluorophenyl)prop-2-enylidene]amino]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyloxy-4-[4-(3-fluorophenyl)pyrazol-1-yl]hexane-1,3,5-triol

2-[4-[[(Z)-3-amino-2-(3-fluorophenyl)prop-2-enylidene]amino]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyloxy-4-[4-(3-fluorophenyl)pyrazol-1-yl]hexane-1,3,5-triol (PubChem CID 164873501) has the molecular formula C30H36F2N4O8S and a molecular weight of 650.70 g/mol. Its IUPAC name is 2-[4-[[(Z)-3-amino-2-(3-fluorophenyl)prop-2-enylidene]amino]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyloxy-4-[4-(3-fluorophenyl)pyrazol-1-yl]hexane-1,3,5-triol.

Molecular Properties

Compound Name2-[4-[[(Z)-3-amino-2-(3-fluorophenyl)prop-2-enylidene]amino]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyloxy-4-[4-(3-fluorophenyl)pyrazol-1-yl]hexane-1,3,5-triol
PubChem CID164873501
Molecular FormulaC30H36F2N4O8S
Molecular Weight650.70 g/mol
Exact Mass650.22
IUPAC Name2-[4-[[(Z)-3-amino-2-(3-fluorophenyl)prop-2-enylidene]amino]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyloxy-4-[4-(3-fluorophenyl)pyrazol-1-yl]hexane-1,3,5-triol
SMILESCC(O)C(C(O)C(CO)OSC1OC(CO)C(O)C(/N=C/C(=C\N)c2cccc(F)c2)C1O)n1cc(-c2cccc(F)c2)cn1
InChIInChI=1S/C30H36F2N4O8S/c1-16(39)26(36-13-20(12-35-36)18-5-3-7-22(32)9-18)28(41)24(15-38)44-45-30-29(42)25(27(40)23(14-37)43-30)34-11-19(10-33)17-4-2-6-21(31)8-17/h2-13,16,23-30,37-42H,14-15,33H2,1H3/b19-10+,34-11+
InChIKeyLUJFCFSKBLCRNF-QIGMZUGTSA-N
XLogP1.01
TPSA196.04 Ų
H-Bond Donors7
H-Bond Acceptors13
Rotatable Bonds13
Heavy Atoms45
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500650.70
LogP ≤ 51.01
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

Analyze 2-[4-[[(Z)-3-amino-2-(3-fluorophenyl)prop-2-enylidene]amino]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyloxy-4-[4-(3-fluorophenyl)pyrazol-1-yl]hexane-1,3,5-triol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[(Z)-3-amino-2-(3-fluorophenyl)prop-2-enylidene]amino]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyloxy-4-[4-(3-fluorophenyl)pyrazol-1-yl]hexane-1,3,5-triol?
The IUPAC name of 2-[4-[[(Z)-3-amino-2-(3-fluorophenyl)prop-2-enylidene]amino]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyloxy-4-[4-(3-fluorophenyl)pyrazol-1-yl]hexane-1,3,5-triol (CID 164873501) is 2-[4-[[(Z)-3-amino-2-(3-fluorophenyl)prop-2-enylidene]amino]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyloxy-4-[4-(3-fluorophenyl)pyrazol-1-yl]hexane-1,3,5-triol.
What is the SMILES notation for 2-[4-[[(Z)-3-amino-2-(3-fluorophenyl)prop-2-enylidene]amino]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyloxy-4-[4-(3-fluorophenyl)pyrazol-1-yl]hexane-1,3,5-triol?
The canonical SMILES for 2-[4-[[(Z)-3-amino-2-(3-fluorophenyl)prop-2-enylidene]amino]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyloxy-4-[4-(3-fluorophenyl)pyrazol-1-yl]hexane-1,3,5-triol is CC(O)C(C(O)C(CO)OSC1OC(CO)C(O)C(/N=C/C(=C\N)c2cccc(F)c2)C1O)n1cc(-c2cccc(F)c2)cn1.
What is the InChIKey of 2-[4-[[(Z)-3-amino-2-(3-fluorophenyl)prop-2-enylidene]amino]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyloxy-4-[4-(3-fluorophenyl)pyrazol-1-yl]hexane-1,3,5-triol?
The InChIKey is LUJFCFSKBLCRNF-QIGMZUGTSA-N. The full InChI is InChI=1S/C30H36F2N4O8S/c1-16(39)26(36-13-20(12-35-36)18-5-3-7-22(32)9-18)28(41)24(15-38)44-45-30-29(42)25(27(40)23(14-37)43-30)34-11-19(10-33)17-4-2-6-21(31)8-17/h2-13,16,23-30,37-42H,14-15,33H2,1H3/b19-10+,34-11+.
What are the key properties of 2-[4-[[(Z)-3-amino-2-(3-fluorophenyl)prop-2-enylidene]amino]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyloxy-4-[4-(3-fluorophenyl)pyrazol-1-yl]hexane-1,3,5-triol?
2-[4-[[(Z)-3-amino-2-(3-fluorophenyl)prop-2-enylidene]amino]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyloxy-4-[4-(3-fluorophenyl)pyrazol-1-yl]hexane-1,3,5-triol has a molecular weight of 650.70 g/mol, XLogP of 1.01, 13 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[(Z)-3-amino-2-(3-fluorophenyl)prop-2-enylidene]amino]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyloxy-4-[4-(3-fluorophenyl)pyrazol-1-yl]hexane-1,3,5-triol is sourced from PubChem (CID 164873501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).