(5Z)-5-[[3-methoxy-4-(2-morpholin-4-ylethoxy)-5-naphthalen-2-ylphenyl]methylidene]-2-sulfanylidene-3-[3-(2H-tetrazol-5-yl)propyl]-1,3-thiazolidin-4-one

C31H32N6O4S2 — CID 58642590

IUPAC(5Z)-5-[[3-methoxy-4-(2-morpholin-4-ylethoxy)-5-naphthalen-2-ylphenyl]methylidene]-2-sulfanylidene-3-[3-(2H-tetrazol-5-yl)propyl]-1,3-thiazolidin-4-one
SMILESCOc1cc(/C=C2\SC(=S)N(CCCc3nn[nH]n3)C2=O)cc(-c2ccc3ccccc3c2)c1OCCN1CCOCC1
InChIInChI=1S/C31H32N6O4S2/c1-39-26-18-21(19-27-30(38)37(31(42)43-27)10-4-7-28-32-34-35-33-28)17-25(24-9-8-22-5-2-3-6-23(22)20-24)29(26)41-16-13-36-11-14-40-15-12-36/h2-3,5-6,8-9,17-20H,4,7,10-16H2,1H3,(H,32,33,34,35)/b27-19-
InChIKeyCDAWWAJTIMNIPR-DIBXZPPDSA-N
MW616.77 g/mol
LogP4.57
Rot. Bonds11

About (5Z)-5-[[3-methoxy-4-(2-morpholin-4-ylethoxy)-5-naphthalen-2-ylphenyl]methylidene]-2-sulfanylidene-3-[3-(2H-tetrazol-5-yl)propyl]-1,3-thiazolidin-4-one

(5Z)-5-[[3-methoxy-4-(2-morpholin-4-ylethoxy)-5-naphthalen-2-ylphenyl]methylidene]-2-sulfanylidene-3-[3-(2H-tetrazol-5-yl)propyl]-1,3-thiazolidin-4-one (PubChem CID 58642590) has the molecular formula C31H32N6O4S2 and a molecular weight of 616.77 g/mol. Its IUPAC name is (5Z)-5-[[3-methoxy-4-(2-morpholin-4-ylethoxy)-5-naphthalen-2-ylphenyl]methylidene]-2-sulfanylidene-3-[3-(2H-tetrazol-5-yl)propyl]-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-5-[[3-methoxy-4-(2-morpholin-4-ylethoxy)-5-naphthalen-2-ylphenyl]methylidene]-2-sulfanylidene-3-[3-(2H-tetrazol-5-yl)propyl]-1,3-thiazolidin-4-one
PubChem CID58642590
Molecular FormulaC31H32N6O4S2
Molecular Weight616.77 g/mol
Exact Mass616.19
IUPAC Name(5Z)-5-[[3-methoxy-4-(2-morpholin-4-ylethoxy)-5-naphthalen-2-ylphenyl]methylidene]-2-sulfanylidene-3-[3-(2H-tetrazol-5-yl)propyl]-1,3-thiazolidin-4-one
SMILESCOc1cc(/C=C2\SC(=S)N(CCCc3nn[nH]n3)C2=O)cc(-c2ccc3ccccc3c2)c1OCCN1CCOCC1
InChIInChI=1S/C31H32N6O4S2/c1-39-26-18-21(19-27-30(38)37(31(42)43-27)10-4-7-28-32-34-35-33-28)17-25(24-9-8-22-5-2-3-6-23(22)20-24)29(26)41-16-13-36-11-14-40-15-12-36/h2-3,5-6,8-9,17-20H,4,7,10-16H2,1H3,(H,32,33,34,35)/b27-19-
InChIKeyCDAWWAJTIMNIPR-DIBXZPPDSA-N
XLogP4.57
TPSA105.70 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500616.77
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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'}

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Related Compounds

(5Z)-5-[[3-(1H-indol-5-yl)-4-(2-morpholin-4-ylethoxy)phenyl]methylidene]-2-sulfanylidene-3-[3-(2H-tetrazol-5-yl)propyl]-1,3-thiazolidin-4-one
CID 58643377
(5Z)-5-[[3-[3,5-bis(trifluoromethyl)phenyl]-4-(2-morpholin-4-ylethoxy)phenyl]methylidene]-2-sulfanylidene-3-[3-(2H-tetrazol-5-yl)propyl]-1,3-thiazolidin-4-one
CID 58643210
(5Z)-5-[[5-(1H-indol-5-yl)-2-(2-morpholin-4-ylethoxy)phenyl]methylidene]-2-sulfanylidene-3-[4-(2H-tetrazol-5-yl)butyl]-1,3-thiazolidin-4-one
CID 58642091
(5Z)-5-[[5-(2,3-dihydro-1H-indol-5-yl)-2-(2-morpholin-4-ylethoxy)phenyl]methylidene]-2-sulfanylidene-3-[4-(2H-tetrazol-5-yl)butyl]-1,3-thiazolidin-4-one
CID 58643962
(5Z)-5-[[5-(3,4-difluorophenyl)-2-(2-pyrrolidin-1-ylethoxy)phenyl]methylidene]-2-sulfanylidene-3-[3-(2H-tetrazol-5-yl)propyl]-1,3-thiazolidin-4-one
CID 58643344
4-[3-[(5Z)-5-[[3-(1H-indazol-6-yl)-4-(2-morpholin-4-ylethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propoxy]benzoic acid
CID 58643880
4-[3-[(5Z)-5-[[3-(3,4-dichlorophenyl)-4-(2-morpholin-4-ylethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propoxy]benzoic acid
CID 58642886
N-(3-morpholin-4-ylpropyl)-3-[4-oxo-2-sulfanylidene-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]propanamide
CID 4087571
2-[3-[3-[(5Z)-5-[[5-(4-ethoxy-2-fluorophenyl)-2-(2-morpholin-4-ylethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propoxy]-4-methoxyphenyl]acetic acid
CID 58642970
4-[2-[(5Z)-5-[[3-(2-methyl-1H-indol-5-yl)-4-(2-morpholin-4-ylethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethyl]benzoic acid
CID 58642240
(5Z)-5-[[5-(3,4-difluorophenyl)-2-[2-(dimethylamino)ethoxy]phenyl]methylidene]-2-sulfanylidene-3-[3-(2H-tetrazol-5-yl)propyl]-1,3-thiazolidin-4-one
CID 58643105
4-[3-[(5Z)-5-[[5-(2,4-dichlorophenyl)-2-(2-morpholin-4-ylethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propoxy]-3-methoxybenzoic acid
CID 58642437

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[[3-methoxy-4-(2-morpholin-4-ylethoxy)-5-naphthalen-2-ylphenyl]methylidene]-2-sulfanylidene-3-[3-(2H-tetrazol-5-yl)propyl]-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-5-[[3-methoxy-4-(2-morpholin-4-ylethoxy)-5-naphthalen-2-ylphenyl]methylidene]-2-sulfanylidene-3-[3-(2H-tetrazol-5-yl)propyl]-1,3-thiazolidin-4-one (CID 58642590) is (5Z)-5-[[3-methoxy-4-(2-morpholin-4-ylethoxy)-5-naphthalen-2-ylphenyl]methylidene]-2-sulfanylidene-3-[3-(2H-tetrazol-5-yl)propyl]-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-5-[[3-methoxy-4-(2-morpholin-4-ylethoxy)-5-naphthalen-2-ylphenyl]methylidene]-2-sulfanylidene-3-[3-(2H-tetrazol-5-yl)propyl]-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-5-[[3-methoxy-4-(2-morpholin-4-ylethoxy)-5-naphthalen-2-ylphenyl]methylidene]-2-sulfanylidene-3-[3-(2H-tetrazol-5-yl)propyl]-1,3-thiazolidin-4-one is COc1cc(/C=C2\SC(=S)N(CCCc3nn[nH]n3)C2=O)cc(-c2ccc3ccccc3c2)c1OCCN1CCOCC1.
What is the InChIKey of (5Z)-5-[[3-methoxy-4-(2-morpholin-4-ylethoxy)-5-naphthalen-2-ylphenyl]methylidene]-2-sulfanylidene-3-[3-(2H-tetrazol-5-yl)propyl]-1,3-thiazolidin-4-one?
The InChIKey is CDAWWAJTIMNIPR-DIBXZPPDSA-N. The full InChI is InChI=1S/C31H32N6O4S2/c1-39-26-18-21(19-27-30(38)37(31(42)43-27)10-4-7-28-32-34-35-33-28)17-25(24-9-8-22-5-2-3-6-23(22)20-24)29(26)41-16-13-36-11-14-40-15-12-36/h2-3,5-6,8-9,17-20H,4,7,10-16H2,1H3,(H,32,33,34,35)/b27-19-.
What are the key properties of (5Z)-5-[[3-methoxy-4-(2-morpholin-4-ylethoxy)-5-naphthalen-2-ylphenyl]methylidene]-2-sulfanylidene-3-[3-(2H-tetrazol-5-yl)propyl]-1,3-thiazolidin-4-one?
(5Z)-5-[[3-methoxy-4-(2-morpholin-4-ylethoxy)-5-naphthalen-2-ylphenyl]methylidene]-2-sulfanylidene-3-[3-(2H-tetrazol-5-yl)propyl]-1,3-thiazolidin-4-one has a molecular weight of 616.77 g/mol, XLogP of 4.57, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[[3-methoxy-4-(2-morpholin-4-ylethoxy)-5-naphthalen-2-ylphenyl]methylidene]-2-sulfanylidene-3-[3-(2H-tetrazol-5-yl)propyl]-1,3-thiazolidin-4-one is sourced from PubChem (CID 58642590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).