(5E)-3-tert-butyl-5-[[1-(naphthalen-1-ylmethyl)indol-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

C27H24N2OS2 — CID 50872338

IUPAC(5E)-3-tert-butyl-5-[[1-(naphthalen-1-ylmethyl)indol-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCC(C)(C)N1C(=O)/C(=C\c2cn(Cc3cccc4ccccc34)c3ccccc23)SC1=S
InChIInChI=1S/C27H24N2OS2/c1-27(2,3)29-25(30)24(32-26(29)31)15-20-17-28(23-14-7-6-13-22(20)23)16-19-11-8-10-18-9-4-5-12-21(18)19/h4-15,17H,16H2,1-3H3/b24-15+
InChIKeyLXPJZPQIXWUCKS-BUVRLJJBSA-N
MW456.64 g/mol
LogP6.84
Rot. Bonds3

About (5E)-3-tert-butyl-5-[[1-(naphthalen-1-ylmethyl)indol-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

(5E)-3-tert-butyl-5-[[1-(naphthalen-1-ylmethyl)indol-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 50872338) has the molecular formula C27H24N2OS2 and a molecular weight of 456.64 g/mol. Its IUPAC name is (5E)-3-tert-butyl-5-[[1-(naphthalen-1-ylmethyl)indol-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5E)-3-tert-butyl-5-[[1-(naphthalen-1-ylmethyl)indol-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID50872338
Molecular FormulaC27H24N2OS2
Molecular Weight456.64 g/mol
Exact Mass456.13
IUPAC Name(5E)-3-tert-butyl-5-[[1-(naphthalen-1-ylmethyl)indol-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCC(C)(C)N1C(=O)/C(=C\c2cn(Cc3cccc4ccccc34)c3ccccc23)SC1=S
InChIInChI=1S/C27H24N2OS2/c1-27(2,3)29-25(30)24(32-26(29)31)15-20-17-28(23-14-7-6-13-22(20)23)16-19-11-8-10-18-9-4-5-12-21(18)19/h4-15,17H,16H2,1-3H3/b24-15+
InChIKeyLXPJZPQIXWUCKS-BUVRLJJBSA-N
XLogP6.84
TPSA25.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.64
LogP ≤ 56.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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)-3-tert-butyl-5-(naphthalen-1-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6528466
(5Z)-5-[[1-[(2-chlorophenyl)methyl]indol-3-yl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 96882328
3-[5-[[1-[(2-methylphenyl)methyl]indol-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid
CID 2904523
(5E)-5-[[1-[(4-methylphenyl)methyl]indol-3-yl]methylidene]-3-naphthalen-1-yl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 50873437
5-[(1-benzylindol-3-yl)methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1365164
(5E)-5-[[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 50872069
(5E)-5-[[1-(naphthalen-1-ylmethyl)indol-3-yl]methylidene]-2-sulfanylideneimidazolidin-4-one
CID 50872323
2-[3-[(E)-[3-(naphthalen-1-ylmethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetic acid
CID 21376997
(5E)-5-[[1-[(2,6-dichlorophenyl)methyl]indol-3-yl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 50873417
3-[(5Z)-5-[[1-[(2-methylphenyl)methyl]indol-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoate
CID 2202083
N-(4-iodophenyl)-2-[(5Z)-5-[[1-(naphthalen-1-ylmethyl)indol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126261300
2-[5-[(1-benzylindol-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 57300355

Frequently Asked Questions

What is the IUPAC name of (5E)-3-tert-butyl-5-[[1-(naphthalen-1-ylmethyl)indol-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5E)-3-tert-butyl-5-[[1-(naphthalen-1-ylmethyl)indol-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 50872338) is (5E)-3-tert-butyl-5-[[1-(naphthalen-1-ylmethyl)indol-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5E)-3-tert-butyl-5-[[1-(naphthalen-1-ylmethyl)indol-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5E)-3-tert-butyl-5-[[1-(naphthalen-1-ylmethyl)indol-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is CC(C)(C)N1C(=O)/C(=C\c2cn(Cc3cccc4ccccc34)c3ccccc23)SC1=S.
What is the InChIKey of (5E)-3-tert-butyl-5-[[1-(naphthalen-1-ylmethyl)indol-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is LXPJZPQIXWUCKS-BUVRLJJBSA-N. The full InChI is InChI=1S/C27H24N2OS2/c1-27(2,3)29-25(30)24(32-26(29)31)15-20-17-28(23-14-7-6-13-22(20)23)16-19-11-8-10-18-9-4-5-12-21(18)19/h4-15,17H,16H2,1-3H3/b24-15+.
What are the key properties of (5E)-3-tert-butyl-5-[[1-(naphthalen-1-ylmethyl)indol-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
(5E)-3-tert-butyl-5-[[1-(naphthalen-1-ylmethyl)indol-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 456.64 g/mol, XLogP of 6.84, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-3-tert-butyl-5-[[1-(naphthalen-1-ylmethyl)indol-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 50872338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).