(2S)-2-[[2-[5-[5-[(Z)-[3-(2-bicyclo[2.2.1]heptanyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]-2-methoxyphenoxy]acetyl]amino]-3-(4-hydroxyphenyl)propanoic acid

C33H32N2O8S2 — CID 88875559

IUPAC(2S)-2-[[2-[5-[5-[(Z)-[3-(2-bicyclo[2.2.1]heptanyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]-2-methoxyphenoxy]acetyl]amino]-3-(4-hydroxyphenyl)propanoic acid
SMILESCOc1ccc(-c2ccc(/C=C3\SC(=S)N(C4CC5CCC4C5)C3=O)o2)cc1OCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O
InChIInChI=1S/C33H32N2O8S2/c1-41-27-10-6-21(15-28(27)42-17-30(37)34-24(32(39)40)13-18-3-7-22(36)8-4-18)26-11-9-23(43-26)16-29-31(38)35(33(44)45-29)25-14-19-2-5-20(25)12-19/h3-4,6-11,15-16,19-20,24-25,36H,2,5,12-14,17H2,1H3,(H,34,37)(H,39,40)/b29-16-/t19?,20?,24-,25?/m0/s1
InChIKeyIZJSVMDTWPMRRR-IAKSVKCCSA-N
MW648.76 g/mol
LogP5.24
Rot. Bonds11

About (2S)-2-[[2-[5-[5-[(Z)-[3-(2-bicyclo[2.2.1]heptanyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]-2-methoxyphenoxy]acetyl]amino]-3-(4-hydroxyphenyl)propanoic acid

(2S)-2-[[2-[5-[5-[(Z)-[3-(2-bicyclo[2.2.1]heptanyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]-2-methoxyphenoxy]acetyl]amino]-3-(4-hydroxyphenyl)propanoic acid (PubChem CID 88875559) has the molecular formula C33H32N2O8S2 and a molecular weight of 648.76 g/mol. Its IUPAC name is (2S)-2-[[2-[5-[5-[(Z)-[3-(2-bicyclo[2.2.1]heptanyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]-2-methoxyphenoxy]acetyl]amino]-3-(4-hydroxyphenyl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-[5-[5-[(Z)-[3-(2-bicyclo[2.2.1]heptanyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]-2-methoxyphenoxy]acetyl]amino]-3-(4-hydroxyphenyl)propanoic acid
PubChem CID88875559
Molecular FormulaC33H32N2O8S2
Molecular Weight648.76 g/mol
Exact Mass648.16
IUPAC Name(2S)-2-[[2-[5-[5-[(Z)-[3-(2-bicyclo[2.2.1]heptanyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]-2-methoxyphenoxy]acetyl]amino]-3-(4-hydroxyphenyl)propanoic acid
SMILESCOc1ccc(-c2ccc(/C=C3\SC(=S)N(C4CC5CCC4C5)C3=O)o2)cc1OCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O
InChIInChI=1S/C33H32N2O8S2/c1-41-27-10-6-21(15-28(27)42-17-30(37)34-24(32(39)40)13-18-3-7-22(36)8-4-18)26-11-9-23(43-26)16-29-31(38)35(33(44)45-29)25-14-19-2-5-20(25)12-19/h3-4,6-11,15-16,19-20,24-25,36H,2,5,12-14,17H2,1H3,(H,34,37)(H,39,40)/b29-16-/t19?,20?,24-,25?/m0/s1
InChIKeyIZJSVMDTWPMRRR-IAKSVKCCSA-N
XLogP5.24
TPSA138.54 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.76
LogP ≤ 55.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze (2S)-2-[[2-[5-[5-[(Z)-[3-(2-bicyclo[2.2.1]heptanyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]-2-methoxyphenoxy]acetyl]amino]-3-(4-hydroxyphenyl)propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[5-[5-[(Z)-[3-(2-bicyclo[2.2.1]heptanyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]-2-methoxyphenoxy]acetyl]amino]-3-(4-hydroxyphenyl)propanoic acid?
The IUPAC name of (2S)-2-[[2-[5-[5-[(Z)-[3-(2-bicyclo[2.2.1]heptanyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]-2-methoxyphenoxy]acetyl]amino]-3-(4-hydroxyphenyl)propanoic acid (CID 88875559) is (2S)-2-[[2-[5-[5-[(Z)-[3-(2-bicyclo[2.2.1]heptanyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]-2-methoxyphenoxy]acetyl]amino]-3-(4-hydroxyphenyl)propanoic acid.
What is the SMILES notation for (2S)-2-[[2-[5-[5-[(Z)-[3-(2-bicyclo[2.2.1]heptanyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]-2-methoxyphenoxy]acetyl]amino]-3-(4-hydroxyphenyl)propanoic acid?
The canonical SMILES for (2S)-2-[[2-[5-[5-[(Z)-[3-(2-bicyclo[2.2.1]heptanyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]-2-methoxyphenoxy]acetyl]amino]-3-(4-hydroxyphenyl)propanoic acid is COc1ccc(-c2ccc(/C=C3\SC(=S)N(C4CC5CCC4C5)C3=O)o2)cc1OCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O.
What is the InChIKey of (2S)-2-[[2-[5-[5-[(Z)-[3-(2-bicyclo[2.2.1]heptanyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]-2-methoxyphenoxy]acetyl]amino]-3-(4-hydroxyphenyl)propanoic acid?
The InChIKey is IZJSVMDTWPMRRR-IAKSVKCCSA-N. The full InChI is InChI=1S/C33H32N2O8S2/c1-41-27-10-6-21(15-28(27)42-17-30(37)34-24(32(39)40)13-18-3-7-22(36)8-4-18)26-11-9-23(43-26)16-29-31(38)35(33(44)45-29)25-14-19-2-5-20(25)12-19/h3-4,6-11,15-16,19-20,24-25,36H,2,5,12-14,17H2,1H3,(H,34,37)(H,39,40)/b29-16-/t19?,20?,24-,25?/m0/s1.
What are the key properties of (2S)-2-[[2-[5-[5-[(Z)-[3-(2-bicyclo[2.2.1]heptanyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]-2-methoxyphenoxy]acetyl]amino]-3-(4-hydroxyphenyl)propanoic acid?
(2S)-2-[[2-[5-[5-[(Z)-[3-(2-bicyclo[2.2.1]heptanyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]-2-methoxyphenoxy]acetyl]amino]-3-(4-hydroxyphenyl)propanoic acid has a molecular weight of 648.76 g/mol, XLogP of 5.24, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-[5-[5-[(Z)-[3-(2-bicyclo[2.2.1]heptanyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]-2-methoxyphenoxy]acetyl]amino]-3-(4-hydroxyphenyl)propanoic acid is sourced from PubChem (CID 88875559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).