ethane;(4Z)-2-[[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-1,3-thiazol-2-yl]amino]-4-[(Z)-prop-1-enyl]hepta-4,6-dienoic acid;hydrate

C22H32N2O3S — CID 143885050

IUPACethane;(4Z)-2-[[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-1,3-thiazol-2-yl]amino]-4-[(Z)-prop-1-enyl]hepta-4,6-dienoic acid;hydrate
SMILESC=C/C=C(\C=C/C)CC(Nc1nc(C(/C=C\C)=C/C=C)cs1)C(=O)O.CC.O
InChIInChI=1S/C20H24N2O2S.C2H6.H2O/c1-5-9-15(10-6-2)13-17(19(23)24)21-20-22-18(14-25-20)16(11-7-3)12-8-4;1-2;/h5-12,14,17H,1,3,13H2,2,4H3,(H,21,22)(H,23,24);1-2H3;1H2/b10-6-,12-8-,15-9+,16-11+;;
InChIKeyFOHTZBIUHNNDDE-VPMFMTPMSA-N
MW404.58 g/mol
LogP5.43
Rot. Bonds10

About ethane;(4Z)-2-[[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-1,3-thiazol-2-yl]amino]-4-[(Z)-prop-1-enyl]hepta-4,6-dienoic acid;hydrate

ethane;(4Z)-2-[[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-1,3-thiazol-2-yl]amino]-4-[(Z)-prop-1-enyl]hepta-4,6-dienoic acid;hydrate (PubChem CID 143885050) has the molecular formula C22H32N2O3S and a molecular weight of 404.58 g/mol. Its IUPAC name is ethane;(4Z)-2-[[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-1,3-thiazol-2-yl]amino]-4-[(Z)-prop-1-enyl]hepta-4,6-dienoic acid;hydrate.

Molecular Properties

Compound Nameethane;(4Z)-2-[[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-1,3-thiazol-2-yl]amino]-4-[(Z)-prop-1-enyl]hepta-4,6-dienoic acid;hydrate
PubChem CID143885050
Molecular FormulaC22H32N2O3S
Molecular Weight404.58 g/mol
Exact Mass404.21
IUPAC Nameethane;(4Z)-2-[[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-1,3-thiazol-2-yl]amino]-4-[(Z)-prop-1-enyl]hepta-4,6-dienoic acid;hydrate
SMILESC=C/C=C(\C=C/C)CC(Nc1nc(C(/C=C\C)=C/C=C)cs1)C(=O)O.CC.O
InChIInChI=1S/C20H24N2O2S.C2H6.H2O/c1-5-9-15(10-6-2)13-17(19(23)24)21-20-22-18(14-25-20)16(11-7-3)12-8-4;1-2;/h5-12,14,17H,1,3,13H2,2,4H3,(H,21,22)(H,23,24);1-2H3;1H2/b10-6-,12-8-,15-9+,16-11+;;
InChIKeyFOHTZBIUHNNDDE-VPMFMTPMSA-N
XLogP5.43
TPSA93.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.58
LogP ≤ 55.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethane;(4Z)-2-[[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-1,3-thiazol-2-yl]amino]-4-[(Z)-prop-1-enyl]hepta-4,6-dienoic acid;hydrate?
The IUPAC name of ethane;(4Z)-2-[[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-1,3-thiazol-2-yl]amino]-4-[(Z)-prop-1-enyl]hepta-4,6-dienoic acid;hydrate (CID 143885050) is ethane;(4Z)-2-[[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-1,3-thiazol-2-yl]amino]-4-[(Z)-prop-1-enyl]hepta-4,6-dienoic acid;hydrate.
What is the SMILES notation for ethane;(4Z)-2-[[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-1,3-thiazol-2-yl]amino]-4-[(Z)-prop-1-enyl]hepta-4,6-dienoic acid;hydrate?
The canonical SMILES for ethane;(4Z)-2-[[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-1,3-thiazol-2-yl]amino]-4-[(Z)-prop-1-enyl]hepta-4,6-dienoic acid;hydrate is C=C/C=C(\C=C/C)CC(Nc1nc(C(/C=C\C)=C/C=C)cs1)C(=O)O.CC.O.
What is the InChIKey of ethane;(4Z)-2-[[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-1,3-thiazol-2-yl]amino]-4-[(Z)-prop-1-enyl]hepta-4,6-dienoic acid;hydrate?
The InChIKey is FOHTZBIUHNNDDE-VPMFMTPMSA-N. The full InChI is InChI=1S/C20H24N2O2S.C2H6.H2O/c1-5-9-15(10-6-2)13-17(19(23)24)21-20-22-18(14-25-20)16(11-7-3)12-8-4;1-2;/h5-12,14,17H,1,3,13H2,2,4H3,(H,21,22)(H,23,24);1-2H3;1H2/b10-6-,12-8-,15-9+,16-11+;;.
What are the key properties of ethane;(4Z)-2-[[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-1,3-thiazol-2-yl]amino]-4-[(Z)-prop-1-enyl]hepta-4,6-dienoic acid;hydrate?
ethane;(4Z)-2-[[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-1,3-thiazol-2-yl]amino]-4-[(Z)-prop-1-enyl]hepta-4,6-dienoic acid;hydrate has a molecular weight of 404.58 g/mol, XLogP of 5.43, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(4Z)-2-[[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-1,3-thiazol-2-yl]amino]-4-[(Z)-prop-1-enyl]hepta-4,6-dienoic acid;hydrate is sourced from PubChem (CID 143885050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).