(5Z)-5-[(1-benzyl-2-methylindol-3-yl)methylidene]-3-[4-(dimethylamino)phenyl]-2-sulfanylidene-1,3-thiazolidin-4-one

C28H25N3OS2 — CID 126345756

IUPAC(5Z)-5-[(1-benzyl-2-methylindol-3-yl)methylidene]-3-[4-(dimethylamino)phenyl]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCc1c(/C=C2\SC(=S)N(c3ccc(N(C)C)cc3)C2=O)c2ccccc2n1Cc1ccccc1
InChIInChI=1S/C28H25N3OS2/c1-19-24(23-11-7-8-12-25(23)30(19)18-20-9-5-4-6-10-20)17-26-27(32)31(28(33)34-26)22-15-13-21(14-16-22)29(2)3/h4-17H,18H2,1-3H3/b26-17-
InChIKeyXFEDUTNBBJBAON-ONUIUJJFSA-N
MW483.66 g/mol
LogP6.47
Rot. Bonds5

About (5Z)-5-[(1-benzyl-2-methylindol-3-yl)methylidene]-3-[4-(dimethylamino)phenyl]-2-sulfanylidene-1,3-thiazolidin-4-one

(5Z)-5-[(1-benzyl-2-methylindol-3-yl)methylidene]-3-[4-(dimethylamino)phenyl]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 126345756) has the molecular formula C28H25N3OS2 and a molecular weight of 483.66 g/mol. Its IUPAC name is (5Z)-5-[(1-benzyl-2-methylindol-3-yl)methylidene]-3-[4-(dimethylamino)phenyl]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-5-[(1-benzyl-2-methylindol-3-yl)methylidene]-3-[4-(dimethylamino)phenyl]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID126345756
Molecular FormulaC28H25N3OS2
Molecular Weight483.66 g/mol
Exact Mass483.14
IUPAC Name(5Z)-5-[(1-benzyl-2-methylindol-3-yl)methylidene]-3-[4-(dimethylamino)phenyl]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCc1c(/C=C2\SC(=S)N(c3ccc(N(C)C)cc3)C2=O)c2ccccc2n1Cc1ccccc1
InChIInChI=1S/C28H25N3OS2/c1-19-24(23-11-7-8-12-25(23)30(19)18-20-9-5-4-6-10-20)17-26-27(32)31(28(33)34-26)22-15-13-21(14-16-22)29(2)3/h4-17H,18H2,1-3H3/b26-17-
InChIKeyXFEDUTNBBJBAON-ONUIUJJFSA-N
XLogP6.47
TPSA28.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.66
LogP ≤ 56.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'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-[(1-benzyl-2-methylindol-3-yl)methylidene]-3-(4-ethoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126336476
(5E)-5-[(1-benzyl-2-methylindol-3-yl)methylidene]-3-(3-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126353192
(5E)-5-[[1-[(2-fluorophenyl)methyl]-2-methylindol-3-yl]methylidene]-3-(4-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126354430
(5Z)-3-[4-(dimethylamino)phenyl]-5-[(2-methoxynaphthalen-1-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2719747
(5Z)-3-(1,3-benzodioxol-5-yl)-5-[[1-[(2-chlorophenyl)methyl]-2-methylindol-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126351799
N-[(5Z)-5-[(1-benzyl-2-methylindol-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide
CID 126184532
2-[(5E)-5-[(1-benzyl-2-methylindol-3-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid
CID 126132016
(5Z)-3-[4-(dimethylamino)phenyl]-5-[[1-[(4-nitrophenyl)methyl]indol-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126349358
(5Z)-5-[(1,2-dimethylindol-3-yl)methylidene]-3-(4-ethoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126333268
5-[(2-methyl-1-prop-2-enylindol-3-yl)methylidene]-3-phenyl-1,3-thiazolidine-2,4-dione
CID 2917095
5-[(2-chloro-6-fluorophenyl)methylidene]-3-[4-(dimethylamino)phenyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1498682
(5Z)-3-(4-anilinophenyl)-5-[[4-(dimethylamino)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 122713710

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[(1-benzyl-2-methylindol-3-yl)methylidene]-3-[4-(dimethylamino)phenyl]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-5-[(1-benzyl-2-methylindol-3-yl)methylidene]-3-[4-(dimethylamino)phenyl]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 126345756) is (5Z)-5-[(1-benzyl-2-methylindol-3-yl)methylidene]-3-[4-(dimethylamino)phenyl]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-5-[(1-benzyl-2-methylindol-3-yl)methylidene]-3-[4-(dimethylamino)phenyl]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-5-[(1-benzyl-2-methylindol-3-yl)methylidene]-3-[4-(dimethylamino)phenyl]-2-sulfanylidene-1,3-thiazolidin-4-one is Cc1c(/C=C2\SC(=S)N(c3ccc(N(C)C)cc3)C2=O)c2ccccc2n1Cc1ccccc1.
What is the InChIKey of (5Z)-5-[(1-benzyl-2-methylindol-3-yl)methylidene]-3-[4-(dimethylamino)phenyl]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is XFEDUTNBBJBAON-ONUIUJJFSA-N. The full InChI is InChI=1S/C28H25N3OS2/c1-19-24(23-11-7-8-12-25(23)30(19)18-20-9-5-4-6-10-20)17-26-27(32)31(28(33)34-26)22-15-13-21(14-16-22)29(2)3/h4-17H,18H2,1-3H3/b26-17-.
What are the key properties of (5Z)-5-[(1-benzyl-2-methylindol-3-yl)methylidene]-3-[4-(dimethylamino)phenyl]-2-sulfanylidene-1,3-thiazolidin-4-one?
(5Z)-5-[(1-benzyl-2-methylindol-3-yl)methylidene]-3-[4-(dimethylamino)phenyl]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 483.66 g/mol, XLogP of 6.47, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[(1-benzyl-2-methylindol-3-yl)methylidene]-3-[4-(dimethylamino)phenyl]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 126345756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).