6-[5-[(Z)-[(5E)-5-(5,6-difluoroindol-2-ylidene)furan-2-ylidene]methyl]-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]hexanoic acid

C22H18F2N2O4S2 — CID 135440421

IUPAC6-[5-[(Z)-[(5E)-5-(5,6-difluoroindol-2-ylidene)furan-2-ylidene]methyl]-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]hexanoic acid
SMILESO=C(O)CCCCCn1c(O)c(/C=c2/cc/c(=C3/C=c4cc(F)c(F)cc4=N3)o2)sc1=S
InChIInChI=1S/C22H18F2N2O4S2/c23-14-8-12-9-17(25-16(12)11-15(14)24)18-6-5-13(30-18)10-19-21(29)26(22(31)32-19)7-3-1-2-4-20(27)28/h5-6,8-11,29H,1-4,7H2,(H,27,28)/b13-10-,18-17+
InChIKeyLTUVZLATGIPVNC-UXAVLHGKSA-N
MW476.53 g/mol
LogP2.55
Rot. Bonds7

About 6-[5-[(Z)-[(5E)-5-(5,6-difluoroindol-2-ylidene)furan-2-ylidene]methyl]-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]hexanoic acid

6-[5-[(Z)-[(5E)-5-(5,6-difluoroindol-2-ylidene)furan-2-ylidene]methyl]-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]hexanoic acid (PubChem CID 135440421) has the molecular formula C22H18F2N2O4S2 and a molecular weight of 476.53 g/mol. Its IUPAC name is 6-[5-[(Z)-[(5E)-5-(5,6-difluoroindol-2-ylidene)furan-2-ylidene]methyl]-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]hexanoic acid.

Molecular Properties

Compound Name6-[5-[(Z)-[(5E)-5-(5,6-difluoroindol-2-ylidene)furan-2-ylidene]methyl]-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]hexanoic acid
PubChem CID135440421
Molecular FormulaC22H18F2N2O4S2
Molecular Weight476.53 g/mol
Exact Mass476.07
IUPAC Name6-[5-[(Z)-[(5E)-5-(5,6-difluoroindol-2-ylidene)furan-2-ylidene]methyl]-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]hexanoic acid
SMILESO=C(O)CCCCCn1c(O)c(/C=c2/cc/c(=C3/C=c4cc(F)c(F)cc4=N3)o2)sc1=S
InChIInChI=1S/C22H18F2N2O4S2/c23-14-8-12-9-17(25-16(12)11-15(14)24)18-6-5-13(30-18)10-19-21(29)26(22(31)32-19)7-3-1-2-4-20(27)28/h5-6,8-11,29H,1-4,7H2,(H,27,28)/b13-10-,18-17+
InChIKeyLTUVZLATGIPVNC-UXAVLHGKSA-N
XLogP2.55
TPSA87.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.53
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

6-[4-hydroxy-2-sulfanylidene-5-[(E)-[(5Z)-5-[6-(trifluoromethyl)indol-2-ylidene]furan-2-ylidene]methyl]-1,3-thiazol-3-yl]hexanoic acid
CID 135475721
6-[4-hydroxy-2-sulfanylidene-5-[(Z)-[(5E)-5-[6-(trifluoromethyl)indol-2-ylidene]furan-2-ylidene]methyl]-1,3-thiazol-3-yl]hexanoic acid
CID 135508511
6-[4-hydroxy-5-[(E)-[(5Z)-5-indol-5-ylidenefuran-2-ylidene]methyl]-2-sulfanylidene-1,3-thiazol-3-yl]hexanoic acid
CID 135412937
6-[4-hydroxy-2-sulfanylidene-5-[(E)-[(5E)-5-[6-(trifluoromethyl)indol-5-ylidene]furan-2-ylidene]methyl]-1,3-thiazol-3-yl]hexanoic acid
CID 135536834
4-[4-hydroxy-5-[(E)-[(5E)-5-indol-2-ylidenefuran-2-ylidene]methyl]-2-sulfanylidene-1,3-thiazol-3-yl]benzoic acid
CID 135765181
10-[4-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]decanoic acid
CID 135948375
6-[4-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]hexanoic acid
CID 135460372
6-[4-hydroxy-5-[(2-methoxycarbonylindol-3-ylidene)methyl]-2-sulfanylidene-1,3-thiazol-3-yl]hexanoic acid
CID 135904148
4-[4-hydroxy-5-(2-phenylethenyl)-2-sulfanylidene-1,3-thiazol-3-yl]butanoic acid
CID 91362151
4-[4-hydroxy-2-sulfanylidene-5-[(2,6,7-trimethyl-4-oxoquinolin-3-ylidene)methyl]-1,3-thiazol-3-yl]butanoic acid
CID 136652444
4-(4-hydroxy-5-propa-1,2-dienyl-2-sulfanylidene-1,3-thiazol-3-yl)butanoic acid
CID 91249902
4-[6-[4-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]hexanoylamino]butanoic acid
CID 135718251

Frequently Asked Questions

What is the IUPAC name of 6-[5-[(Z)-[(5E)-5-(5,6-difluoroindol-2-ylidene)furan-2-ylidene]methyl]-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]hexanoic acid?
The IUPAC name of 6-[5-[(Z)-[(5E)-5-(5,6-difluoroindol-2-ylidene)furan-2-ylidene]methyl]-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]hexanoic acid (CID 135440421) is 6-[5-[(Z)-[(5E)-5-(5,6-difluoroindol-2-ylidene)furan-2-ylidene]methyl]-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]hexanoic acid.
What is the SMILES notation for 6-[5-[(Z)-[(5E)-5-(5,6-difluoroindol-2-ylidene)furan-2-ylidene]methyl]-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]hexanoic acid?
The canonical SMILES for 6-[5-[(Z)-[(5E)-5-(5,6-difluoroindol-2-ylidene)furan-2-ylidene]methyl]-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]hexanoic acid is O=C(O)CCCCCn1c(O)c(/C=c2/cc/c(=C3/C=c4cc(F)c(F)cc4=N3)o2)sc1=S.
What is the InChIKey of 6-[5-[(Z)-[(5E)-5-(5,6-difluoroindol-2-ylidene)furan-2-ylidene]methyl]-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]hexanoic acid?
The InChIKey is LTUVZLATGIPVNC-UXAVLHGKSA-N. The full InChI is InChI=1S/C22H18F2N2O4S2/c23-14-8-12-9-17(25-16(12)11-15(14)24)18-6-5-13(30-18)10-19-21(29)26(22(31)32-19)7-3-1-2-4-20(27)28/h5-6,8-11,29H,1-4,7H2,(H,27,28)/b13-10-,18-17+.
What are the key properties of 6-[5-[(Z)-[(5E)-5-(5,6-difluoroindol-2-ylidene)furan-2-ylidene]methyl]-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]hexanoic acid?
6-[5-[(Z)-[(5E)-5-(5,6-difluoroindol-2-ylidene)furan-2-ylidene]methyl]-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]hexanoic acid has a molecular weight of 476.53 g/mol, XLogP of 2.55, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-[(Z)-[(5E)-5-(5,6-difluoroindol-2-ylidene)furan-2-ylidene]methyl]-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]hexanoic acid is sourced from PubChem (CID 135440421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).