2-(1H-indol-5-ylimino)-5-[(3-phenylmethoxynaphthalen-2-yl)methylidene]-1,3-thiazolidin-4-one

C29H21N3O2S — CID 140534414

IUPAC2-(1H-indol-5-ylimino)-5-[(3-phenylmethoxynaphthalen-2-yl)methylidene]-1,3-thiazolidin-4-one
SMILESO=C1N/C(=N/c2ccc3[nH]ccc3c2)SC1=Cc1cc2ccccc2cc1OCc1ccccc1
InChIInChI=1S/C29H21N3O2S/c33-28-27(35-29(32-28)31-24-10-11-25-22(15-24)12-13-30-25)17-23-14-20-8-4-5-9-21(20)16-26(23)34-18-19-6-2-1-3-7-19/h1-17,30H,18H2,(H,31,32,33)
InChIKeyZWBUSRZROZUXSR-UHFFFAOYSA-N
MW475.57 g/mol
LogP6.79
Rot. Bonds5

About 2-(1H-indol-5-ylimino)-5-[(3-phenylmethoxynaphthalen-2-yl)methylidene]-1,3-thiazolidin-4-one

2-(1H-indol-5-ylimino)-5-[(3-phenylmethoxynaphthalen-2-yl)methylidene]-1,3-thiazolidin-4-one (PubChem CID 140534414) has the molecular formula C29H21N3O2S and a molecular weight of 475.57 g/mol. Its IUPAC name is 2-(1H-indol-5-ylimino)-5-[(3-phenylmethoxynaphthalen-2-yl)methylidene]-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name2-(1H-indol-5-ylimino)-5-[(3-phenylmethoxynaphthalen-2-yl)methylidene]-1,3-thiazolidin-4-one
PubChem CID140534414
Molecular FormulaC29H21N3O2S
Molecular Weight475.57 g/mol
Exact Mass475.14
IUPAC Name2-(1H-indol-5-ylimino)-5-[(3-phenylmethoxynaphthalen-2-yl)methylidene]-1,3-thiazolidin-4-one
SMILESO=C1N/C(=N/c2ccc3[nH]ccc3c2)SC1=Cc1cc2ccccc2cc1OCc1ccccc1
InChIInChI=1S/C29H21N3O2S/c33-28-27(35-29(32-28)31-24-10-11-25-22(15-24)12-13-30-25)17-23-14-20-8-4-5-9-21(20)16-26(23)34-18-19-6-2-1-3-7-19/h1-17,30H,18H2,(H,31,32,33)
InChIKeyZWBUSRZROZUXSR-UHFFFAOYSA-N
XLogP6.79
TPSA66.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.57
LogP ≤ 56.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

5-[[3-[(4-methylphenyl)methoxy]naphthalen-2-yl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one
CID 140534377
2-[5-[[4-oxo-5-[(3-phenylmethoxynaphthalen-2-yl)methylidene]-1,3-thiazolidin-2-ylidene]amino]indol-1-yl]acetic acid
CID 136657367
2-[4-[[5-[[3-[(4-nitrophenyl)methoxy]naphthalen-2-yl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]phenyl]acetic acid
CID 136614305
3-[4-[[4-oxo-5-[(3-phenylmethoxynaphthalen-2-yl)methylidene]-1,3-thiazolidin-2-ylidene]amino]phenyl]butanoic acid
CID 174549927
5-[(5-bromo-2-phenylmethoxyphenyl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one
CID 135496013
(5Z)-2-(3-chloro-4-methylphenyl)imino-5-[(2-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 137064721
(5E)-2-(4-bromophenyl)imino-5-[(2-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 137063676
(5E)-5-[(5-bromo-2-phenylmethoxyphenyl)methylidene]-2-(4-ethoxyphenyl)imino-1,3-thiazolidin-4-one
CID 137079687
2-[4-[[5-[(3-ethoxynaphthalen-2-yl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]phenyl]acetamide
CID 173122501
2-[4-[[4-oxo-5-[(3-propan-2-yloxynaphthalen-2-yl)methylidene]-1,3-thiazolidin-2-ylidene]amino]phenyl]acetic acid
CID 136614178
(5Z)-5-[[5-chloro-2-[(3-chlorophenyl)methoxy]phenyl]methylidene]-2-(3-chlorophenyl)imino-1,3-thiazolidin-4-one
CID 137155679
(5Z)-5-[[2-[(4-chlorophenyl)methoxy]phenyl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one
CID 137137178

Frequently Asked Questions

What is the IUPAC name of 2-(1H-indol-5-ylimino)-5-[(3-phenylmethoxynaphthalen-2-yl)methylidene]-1,3-thiazolidin-4-one?
The IUPAC name of 2-(1H-indol-5-ylimino)-5-[(3-phenylmethoxynaphthalen-2-yl)methylidene]-1,3-thiazolidin-4-one (CID 140534414) is 2-(1H-indol-5-ylimino)-5-[(3-phenylmethoxynaphthalen-2-yl)methylidene]-1,3-thiazolidin-4-one.
What is the SMILES notation for 2-(1H-indol-5-ylimino)-5-[(3-phenylmethoxynaphthalen-2-yl)methylidene]-1,3-thiazolidin-4-one?
The canonical SMILES for 2-(1H-indol-5-ylimino)-5-[(3-phenylmethoxynaphthalen-2-yl)methylidene]-1,3-thiazolidin-4-one is O=C1N/C(=N/c2ccc3[nH]ccc3c2)SC1=Cc1cc2ccccc2cc1OCc1ccccc1.
What is the InChIKey of 2-(1H-indol-5-ylimino)-5-[(3-phenylmethoxynaphthalen-2-yl)methylidene]-1,3-thiazolidin-4-one?
The InChIKey is ZWBUSRZROZUXSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H21N3O2S/c33-28-27(35-29(32-28)31-24-10-11-25-22(15-24)12-13-30-25)17-23-14-20-8-4-5-9-21(20)16-26(23)34-18-19-6-2-1-3-7-19/h1-17,30H,18H2,(H,31,32,33).
What are the key properties of 2-(1H-indol-5-ylimino)-5-[(3-phenylmethoxynaphthalen-2-yl)methylidene]-1,3-thiazolidin-4-one?
2-(1H-indol-5-ylimino)-5-[(3-phenylmethoxynaphthalen-2-yl)methylidene]-1,3-thiazolidin-4-one has a molecular weight of 475.57 g/mol, XLogP of 6.79, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-indol-5-ylimino)-5-[(3-phenylmethoxynaphthalen-2-yl)methylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 140534414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).