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

C16H13N3O2S2 — CID 2022981

IUPACN-[(5Z)-5-[(1-methylpyrrol-2-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide
SMILESCn1cccc1/C=C1\SC(=S)N(NC(=O)c2ccccc2)C1=O
InChIInChI=1S/C16H13N3O2S2/c1-18-9-5-8-12(18)10-13-15(21)19(16(22)23-13)17-14(20)11-6-3-2-4-7-11/h2-10H,1H3,(H,17,20)/b13-10-
InChIKeyDJQMOTZGOYRIDR-RAXLEYEMSA-N
MW343.43 g/mol
LogP2.57
Rot. Bonds3

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

N-[(5Z)-5-[(1-methylpyrrol-2-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide (PubChem CID 2022981) has the molecular formula C16H13N3O2S2 and a molecular weight of 343.43 g/mol. Its IUPAC name is N-[(5Z)-5-[(1-methylpyrrol-2-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide.

Molecular Properties

Compound NameN-[(5Z)-5-[(1-methylpyrrol-2-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide
PubChem CID2022981
Molecular FormulaC16H13N3O2S2
Molecular Weight343.43 g/mol
Exact Mass343.04
IUPAC NameN-[(5Z)-5-[(1-methylpyrrol-2-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide
SMILESCn1cccc1/C=C1\SC(=S)N(NC(=O)c2ccccc2)C1=O
InChIInChI=1S/C16H13N3O2S2/c1-18-9-5-8-12(18)10-13-15(21)19(16(22)23-13)17-14(20)11-6-3-2-4-7-11/h2-10H,1H3,(H,17,20)/b13-10-
InChIKeyDJQMOTZGOYRIDR-RAXLEYEMSA-N
XLogP2.57
TPSA54.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.43
LogP ≤ 52.57
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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Frequently Asked Questions

What is the IUPAC name of N-[(5Z)-5-[(1-methylpyrrol-2-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide?
The IUPAC name of N-[(5Z)-5-[(1-methylpyrrol-2-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide (CID 2022981) is N-[(5Z)-5-[(1-methylpyrrol-2-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide.
What is the SMILES notation for N-[(5Z)-5-[(1-methylpyrrol-2-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide?
The canonical SMILES for N-[(5Z)-5-[(1-methylpyrrol-2-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide is Cn1cccc1/C=C1\SC(=S)N(NC(=O)c2ccccc2)C1=O.
What is the InChIKey of N-[(5Z)-5-[(1-methylpyrrol-2-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide?
The InChIKey is DJQMOTZGOYRIDR-RAXLEYEMSA-N. The full InChI is InChI=1S/C16H13N3O2S2/c1-18-9-5-8-12(18)10-13-15(21)19(16(22)23-13)17-14(20)11-6-3-2-4-7-11/h2-10H,1H3,(H,17,20)/b13-10-.
What are the key properties of N-[(5Z)-5-[(1-methylpyrrol-2-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide?
N-[(5Z)-5-[(1-methylpyrrol-2-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide has a molecular weight of 343.43 g/mol, XLogP of 2.57, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5Z)-5-[(1-methylpyrrol-2-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide is sourced from PubChem (CID 2022981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).