N-[(5E)-5-[(1-methylindol-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide

C20H15N3O2S2 — CID 2009321

IUPACN-[(5E)-5-[(1-methylindol-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide
SMILESCn1cc(/C=C2/SC(=S)N(NC(=O)c3ccccc3)C2=O)c2ccccc21
InChIInChI=1S/C20H15N3O2S2/c1-22-12-14(15-9-5-6-10-16(15)22)11-17-19(25)23(20(26)27-17)21-18(24)13-7-3-2-4-8-13/h2-12H,1H3,(H,21,24)/b17-11+
InChIKeyZMPADSUMTCEDHR-GZTJUZNOSA-N
MW393.49 g/mol
LogP3.72
Rot. Bonds3

About N-[(5E)-5-[(1-methylindol-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide

N-[(5E)-5-[(1-methylindol-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide (PubChem CID 2009321) has the molecular formula C20H15N3O2S2 and a molecular weight of 393.49 g/mol. Its IUPAC name is N-[(5E)-5-[(1-methylindol-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide.

Molecular Properties

Compound NameN-[(5E)-5-[(1-methylindol-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide
PubChem CID2009321
Molecular FormulaC20H15N3O2S2
Molecular Weight393.49 g/mol
Exact Mass393.06
IUPAC NameN-[(5E)-5-[(1-methylindol-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide
SMILESCn1cc(/C=C2/SC(=S)N(NC(=O)c3ccccc3)C2=O)c2ccccc21
InChIInChI=1S/C20H15N3O2S2/c1-22-12-14(15-9-5-6-10-16(15)22)11-17-19(25)23(20(26)27-17)21-18(24)13-7-3-2-4-8-13/h2-12H,1H3,(H,21,24)/b17-11+
InChIKeyZMPADSUMTCEDHR-GZTJUZNOSA-N
XLogP3.72
TPSA54.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.49
LogP ≤ 53.72
H-Bond Donors ≤ 51
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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Related Compounds

3-methyl-N-[(5Z)-5-[(1-methylindol-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide
CID 18880420
4-methoxy-N-[5-[(1-methylindol-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide
CID 4201723
N-[(5E)-4-oxo-5-[(1-propan-2-ylindol-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide
CID 1498862
2-methoxy-N-[(5Z)-5-[(1-methylindol-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide
CID 2022795
(5Z)-3-anilino-5-[(1-methylindol-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2009636
N-[(5Z)-5-[(1-methylindol-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]cyclohexanecarboxamide
CID 18880419
4-chloro-N-[(5Z)-5-[(1-ethylindol-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide
CID 126347843
N-[(5Z)-5-[[1-[(4-fluorophenyl)methyl]indol-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide
CID 126186657
(5E)-3-methyl-5-[(1-methylindol-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1250058
N-[(5E)-5-[(4-methoxynaphthalen-1-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide
CID 126189705
N-[(5Z)-5-(anthracen-9-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide
CID 6162129
N-[(5Z)-5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide
CID 1498764

Frequently Asked Questions

What is the IUPAC name of N-[(5E)-5-[(1-methylindol-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide?
The IUPAC name of N-[(5E)-5-[(1-methylindol-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide (CID 2009321) is N-[(5E)-5-[(1-methylindol-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide.
What is the SMILES notation for N-[(5E)-5-[(1-methylindol-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide?
The canonical SMILES for N-[(5E)-5-[(1-methylindol-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide is Cn1cc(/C=C2/SC(=S)N(NC(=O)c3ccccc3)C2=O)c2ccccc21.
What is the InChIKey of N-[(5E)-5-[(1-methylindol-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide?
The InChIKey is ZMPADSUMTCEDHR-GZTJUZNOSA-N. The full InChI is InChI=1S/C20H15N3O2S2/c1-22-12-14(15-9-5-6-10-16(15)22)11-17-19(25)23(20(26)27-17)21-18(24)13-7-3-2-4-8-13/h2-12H,1H3,(H,21,24)/b17-11+.
What are the key properties of N-[(5E)-5-[(1-methylindol-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide?
N-[(5E)-5-[(1-methylindol-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide has a molecular weight of 393.49 g/mol, XLogP of 3.72, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5E)-5-[(1-methylindol-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide is sourced from PubChem (CID 2009321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).