(2Z,4R)-5-imino-2-[(2-methyl-1H-indol-3-yl)methylidene]-4-(1,3-thiazol-2-yl)thiolan-3-one

C17H13N3OS2 — CID 124577474

IUPAC(2Z,4R)-5-imino-2-[(2-methyl-1H-indol-3-yl)methylidene]-4-(1,3-thiazol-2-yl)thiolan-3-one
SMILES[H]/N=C1\S/C(=C\c2c(C)[nH]c3ccccc23)C(=O)[C@H]1c1nccs1
InChIInChI=1S/C17H13N3OS2/c1-9-11(10-4-2-3-5-12(10)20-9)8-13-15(21)14(16(18)23-13)17-19-6-7-22-17/h2-8,14,18,20H,1H3/b13-8-,18-16-/t14-/m1/s1
InChIKeyNWYPZMWERBAODU-HRCJOTPKSA-N
MW339.44 g/mol
LogP4.35
Rot. Bonds2

About (2Z,4R)-5-imino-2-[(2-methyl-1H-indol-3-yl)methylidene]-4-(1,3-thiazol-2-yl)thiolan-3-one

(2Z,4R)-5-imino-2-[(2-methyl-1H-indol-3-yl)methylidene]-4-(1,3-thiazol-2-yl)thiolan-3-one (PubChem CID 124577474) has the molecular formula C17H13N3OS2 and a molecular weight of 339.44 g/mol. Its IUPAC name is (2Z,4R)-5-imino-2-[(2-methyl-1H-indol-3-yl)methylidene]-4-(1,3-thiazol-2-yl)thiolan-3-one.

Molecular Properties

Compound Name(2Z,4R)-5-imino-2-[(2-methyl-1H-indol-3-yl)methylidene]-4-(1,3-thiazol-2-yl)thiolan-3-one
PubChem CID124577474
Molecular FormulaC17H13N3OS2
Molecular Weight339.44 g/mol
Exact Mass339.05
IUPAC Name(2Z,4R)-5-imino-2-[(2-methyl-1H-indol-3-yl)methylidene]-4-(1,3-thiazol-2-yl)thiolan-3-one
SMILES[H]/N=C1\S/C(=C\c2c(C)[nH]c3ccccc23)C(=O)[C@H]1c1nccs1
InChIInChI=1S/C17H13N3OS2/c1-9-11(10-4-2-3-5-12(10)20-9)8-13-15(21)14(16(18)23-13)17-19-6-7-22-17/h2-8,14,18,20H,1H3/b13-8-,18-16-/t14-/m1/s1
InChIKeyNWYPZMWERBAODU-HRCJOTPKSA-N
XLogP4.35
TPSA69.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.44
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-imino-2-[(2-propoxynaphthalen-1-yl)methylidene]-4-(1,3-thiazol-2-yl)thiolan-3-one
CID 4016083
(2Z,4R)-2-[[1-[(2-chlorophenyl)methyl]-2-methylindol-3-yl]methylidene]-5-imino-4-(1,3-thiazol-2-yl)thiolan-3-one
CID 126343193
2-[(2,4-dichlorophenyl)methylidene]-5-imino-4-(1,3-thiazol-2-yl)thiolan-3-one
CID 3598129
2-[4-[(Z)-[(4R)-5-imino-3-oxo-4-(1,3-thiazol-2-yl)thiolan-2-ylidene]methyl]phenoxy]acetamide
CID 124578485
(2Z,4R)-2-[(3,5-dibromo-2-hydroxyphenyl)methylidene]-5-imino-4-(1,3-thiazol-2-yl)thiolan-3-one
CID 126342489
2-[4-[(Z)-[(4R)-5-imino-3-oxo-4-(1,3-thiazol-2-yl)thiolan-2-ylidene]methyl]-2-methoxyphenoxy]acetamide
CID 124576623
2-[2-bromo-4-[(Z)-[(4R)-5-imino-3-oxo-4-(1,3-thiazol-2-yl)thiolan-2-ylidene]methyl]-6-methoxyphenoxy]acetonitrile
CID 124576422
2-[(E)-2-[2-[(E)-2-(1,3-thiazol-2-yl)ethenyl]-1H-indol-3-yl]ethenyl]-1,3-thiazole
CID 122628108
(2Z,4R)-2-[[3-bromo-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-4-(5-ethyl-1,3,4-thiadiazol-2-yl)-5-iminothiolan-3-one
CID 126343188
N-[2-(2-methyl-1H-indol-3-yl)ethyl]-4-(1,3-thiazol-2-yl)piperidine-1-carboxamide
CID 127273242
(E)-4-(2-methyl-1H-indol-3-yl)but-3-en-2-one
CID 960498
2-[(3,4-dimethoxyphenyl)methylidene]-4-(5-ethyl-1,3,4-thiadiazol-2-yl)-5-iminothiolan-3-one
CID 4529058

Frequently Asked Questions

What is the IUPAC name of (2Z,4R)-5-imino-2-[(2-methyl-1H-indol-3-yl)methylidene]-4-(1,3-thiazol-2-yl)thiolan-3-one?
The IUPAC name of (2Z,4R)-5-imino-2-[(2-methyl-1H-indol-3-yl)methylidene]-4-(1,3-thiazol-2-yl)thiolan-3-one (CID 124577474) is (2Z,4R)-5-imino-2-[(2-methyl-1H-indol-3-yl)methylidene]-4-(1,3-thiazol-2-yl)thiolan-3-one.
What is the SMILES notation for (2Z,4R)-5-imino-2-[(2-methyl-1H-indol-3-yl)methylidene]-4-(1,3-thiazol-2-yl)thiolan-3-one?
The canonical SMILES for (2Z,4R)-5-imino-2-[(2-methyl-1H-indol-3-yl)methylidene]-4-(1,3-thiazol-2-yl)thiolan-3-one is [H]/N=C1\S/C(=C\c2c(C)[nH]c3ccccc23)C(=O)[C@H]1c1nccs1.
What is the InChIKey of (2Z,4R)-5-imino-2-[(2-methyl-1H-indol-3-yl)methylidene]-4-(1,3-thiazol-2-yl)thiolan-3-one?
The InChIKey is NWYPZMWERBAODU-HRCJOTPKSA-N. The full InChI is InChI=1S/C17H13N3OS2/c1-9-11(10-4-2-3-5-12(10)20-9)8-13-15(21)14(16(18)23-13)17-19-6-7-22-17/h2-8,14,18,20H,1H3/b13-8-,18-16-/t14-/m1/s1.
What are the key properties of (2Z,4R)-5-imino-2-[(2-methyl-1H-indol-3-yl)methylidene]-4-(1,3-thiazol-2-yl)thiolan-3-one?
(2Z,4R)-5-imino-2-[(2-methyl-1H-indol-3-yl)methylidene]-4-(1,3-thiazol-2-yl)thiolan-3-one has a molecular weight of 339.44 g/mol, XLogP of 4.35, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,4R)-5-imino-2-[(2-methyl-1H-indol-3-yl)methylidene]-4-(1,3-thiazol-2-yl)thiolan-3-one is sourced from PubChem (CID 124577474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).