N-[(E,3E)-3-[(4E)-4-ethylidene-3'-hydroxy-5-oxospiro[oxolane-2,9'-xanthene]-3-ylidene]prop-1-enyl]ethanethioamide

C23H19NO4S — CID 143031749

IUPACN-[(E,3E)-3-[(4E)-4-ethylidene-3'-hydroxy-5-oxospiro[oxolane-2,9'-xanthene]-3-ylidene]prop-1-enyl]ethanethioamide
SMILESC/C=C1/C(=O)OC2(/C1=C/C=C/NC(C)=S)c1ccccc1Oc1cc(O)ccc12
InChIInChI=1S/C23H19NO4S/c1-3-16-17(8-6-12-24-14(2)29)23(28-22(16)26)18-7-4-5-9-20(18)27-21-13-15(25)10-11-19(21)23/h3-13,25H,1-2H3,(H,24,29)/b12-6+,16-3+,17-8+
InChIKeySDGSSGCPFMZGMT-ZQVDBGAVSA-N
MW405.48 g/mol
LogP4.62
Rot. Bonds2

About N-[(E,3E)-3-[(4E)-4-ethylidene-3'-hydroxy-5-oxospiro[oxolane-2,9'-xanthene]-3-ylidene]prop-1-enyl]ethanethioamide

N-[(E,3E)-3-[(4E)-4-ethylidene-3'-hydroxy-5-oxospiro[oxolane-2,9'-xanthene]-3-ylidene]prop-1-enyl]ethanethioamide (PubChem CID 143031749) has the molecular formula C23H19NO4S and a molecular weight of 405.48 g/mol. Its IUPAC name is N-[(E,3E)-3-[(4E)-4-ethylidene-3'-hydroxy-5-oxospiro[oxolane-2,9'-xanthene]-3-ylidene]prop-1-enyl]ethanethioamide.

Molecular Properties

Compound NameN-[(E,3E)-3-[(4E)-4-ethylidene-3'-hydroxy-5-oxospiro[oxolane-2,9'-xanthene]-3-ylidene]prop-1-enyl]ethanethioamide
PubChem CID143031749
Molecular FormulaC23H19NO4S
Molecular Weight405.48 g/mol
Exact Mass405.10
IUPAC NameN-[(E,3E)-3-[(4E)-4-ethylidene-3'-hydroxy-5-oxospiro[oxolane-2,9'-xanthene]-3-ylidene]prop-1-enyl]ethanethioamide
SMILESC/C=C1/C(=O)OC2(/C1=C/C=C/NC(C)=S)c1ccccc1Oc1cc(O)ccc12
InChIInChI=1S/C23H19NO4S/c1-3-16-17(8-6-12-24-14(2)29)23(28-22(16)26)18-7-4-5-9-20(18)27-21-13-15(25)10-11-19(21)23/h3-13,25H,1-2H3,(H,24,29)/b12-6+,16-3+,17-8+
InChIKeySDGSSGCPFMZGMT-ZQVDBGAVSA-N
XLogP4.62
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.48
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

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N-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)ethanethioamide
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Frequently Asked Questions

What is the IUPAC name of N-[(E,3E)-3-[(4E)-4-ethylidene-3'-hydroxy-5-oxospiro[oxolane-2,9'-xanthene]-3-ylidene]prop-1-enyl]ethanethioamide?
The IUPAC name of N-[(E,3E)-3-[(4E)-4-ethylidene-3'-hydroxy-5-oxospiro[oxolane-2,9'-xanthene]-3-ylidene]prop-1-enyl]ethanethioamide (CID 143031749) is N-[(E,3E)-3-[(4E)-4-ethylidene-3'-hydroxy-5-oxospiro[oxolane-2,9'-xanthene]-3-ylidene]prop-1-enyl]ethanethioamide.
What is the SMILES notation for N-[(E,3E)-3-[(4E)-4-ethylidene-3'-hydroxy-5-oxospiro[oxolane-2,9'-xanthene]-3-ylidene]prop-1-enyl]ethanethioamide?
The canonical SMILES for N-[(E,3E)-3-[(4E)-4-ethylidene-3'-hydroxy-5-oxospiro[oxolane-2,9'-xanthene]-3-ylidene]prop-1-enyl]ethanethioamide is C/C=C1/C(=O)OC2(/C1=C/C=C/NC(C)=S)c1ccccc1Oc1cc(O)ccc12.
What is the InChIKey of N-[(E,3E)-3-[(4E)-4-ethylidene-3'-hydroxy-5-oxospiro[oxolane-2,9'-xanthene]-3-ylidene]prop-1-enyl]ethanethioamide?
The InChIKey is SDGSSGCPFMZGMT-ZQVDBGAVSA-N. The full InChI is InChI=1S/C23H19NO4S/c1-3-16-17(8-6-12-24-14(2)29)23(28-22(16)26)18-7-4-5-9-20(18)27-21-13-15(25)10-11-19(21)23/h3-13,25H,1-2H3,(H,24,29)/b12-6+,16-3+,17-8+.
What are the key properties of N-[(E,3E)-3-[(4E)-4-ethylidene-3'-hydroxy-5-oxospiro[oxolane-2,9'-xanthene]-3-ylidene]prop-1-enyl]ethanethioamide?
N-[(E,3E)-3-[(4E)-4-ethylidene-3'-hydroxy-5-oxospiro[oxolane-2,9'-xanthene]-3-ylidene]prop-1-enyl]ethanethioamide has a molecular weight of 405.48 g/mol, XLogP of 4.62, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E,3E)-3-[(4E)-4-ethylidene-3'-hydroxy-5-oxospiro[oxolane-2,9'-xanthene]-3-ylidene]prop-1-enyl]ethanethioamide is sourced from PubChem (CID 143031749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).