(5Z)-3-benzyl-5-[[1-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]indol-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

C31H30N2O2S2 — CID 6042621

IUPAC(5Z)-3-benzyl-5-[[1-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]indol-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCc1ccc(C(C)C)c(OCCn2cc(/C=C3\SC(=S)N(Cc4ccccc4)C3=O)c3ccccc32)c1
InChIInChI=1S/C31H30N2O2S2/c1-21(2)25-14-13-22(3)17-28(25)35-16-15-32-20-24(26-11-7-8-12-27(26)32)18-29-30(34)33(31(36)37-29)19-23-9-5-4-6-10-23/h4-14,17-18,20-21H,15-16,19H2,1-3H3/b29-18-
InChIKeyNVTYLGHTZSTCBG-MIXAMLLLSA-N
MW526.73 g/mol
LogP7.55
Rot. Bonds8

About (5Z)-3-benzyl-5-[[1-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]indol-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

(5Z)-3-benzyl-5-[[1-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]indol-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 6042621) has the molecular formula C31H30N2O2S2 and a molecular weight of 526.73 g/mol. Its IUPAC name is (5Z)-3-benzyl-5-[[1-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]indol-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-3-benzyl-5-[[1-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]indol-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID6042621
Molecular FormulaC31H30N2O2S2
Molecular Weight526.73 g/mol
Exact Mass526.17
IUPAC Name(5Z)-3-benzyl-5-[[1-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]indol-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCc1ccc(C(C)C)c(OCCn2cc(/C=C3\SC(=S)N(Cc4ccccc4)C3=O)c3ccccc32)c1
InChIInChI=1S/C31H30N2O2S2/c1-21(2)25-14-13-22(3)17-28(25)35-16-15-32-20-24(26-11-7-8-12-27(26)32)18-29-30(34)33(31(36)37-29)19-23-9-5-4-6-10-23/h4-14,17-18,20-21H,15-16,19H2,1-3H3/b29-18-
InChIKeyNVTYLGHTZSTCBG-MIXAMLLLSA-N
XLogP7.55
TPSA34.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.73
LogP ≤ 57.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of (5Z)-3-benzyl-5-[[1-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]indol-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-3-benzyl-5-[[1-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]indol-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 6042621) is (5Z)-3-benzyl-5-[[1-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]indol-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-3-benzyl-5-[[1-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]indol-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-3-benzyl-5-[[1-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]indol-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is Cc1ccc(C(C)C)c(OCCn2cc(/C=C3\SC(=S)N(Cc4ccccc4)C3=O)c3ccccc32)c1.
What is the InChIKey of (5Z)-3-benzyl-5-[[1-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]indol-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is NVTYLGHTZSTCBG-MIXAMLLLSA-N. The full InChI is InChI=1S/C31H30N2O2S2/c1-21(2)25-14-13-22(3)17-28(25)35-16-15-32-20-24(26-11-7-8-12-27(26)32)18-29-30(34)33(31(36)37-29)19-23-9-5-4-6-10-23/h4-14,17-18,20-21H,15-16,19H2,1-3H3/b29-18-.
What are the key properties of (5Z)-3-benzyl-5-[[1-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]indol-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
(5Z)-3-benzyl-5-[[1-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]indol-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 526.73 g/mol, XLogP of 7.55, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-3-benzyl-5-[[1-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]indol-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 6042621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).