N-[5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-oxo-1H-quinoline-4-carboxamide

C21H15N3O4S2 — CID 91938227

IUPACN-[5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-oxo-1H-quinoline-4-carboxamide
SMILESCOc1ccc(C=C2SC(=S)N(NC(=O)c3cc(=O)[nH]c4ccccc34)C2=O)cc1
InChIInChI=1S/C21H15N3O4S2/c1-28-13-8-6-12(7-9-13)10-17-20(27)24(21(29)30-17)23-19(26)15-11-18(25)22-16-5-3-2-4-14(15)16/h2-11H,1H3,(H,22,25)(H,23,26)
InChIKeyNUIJJQJTCJEAAW-UHFFFAOYSA-N
MW437.50 g/mol
LogP3.08
Rot. Bonds4

About N-[5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-oxo-1H-quinoline-4-carboxamide

N-[5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-oxo-1H-quinoline-4-carboxamide (PubChem CID 91938227) has the molecular formula C21H15N3O4S2 and a molecular weight of 437.50 g/mol. Its IUPAC name is N-[5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-oxo-1H-quinoline-4-carboxamide.

Molecular Properties

Compound NameN-[5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-oxo-1H-quinoline-4-carboxamide
PubChem CID91938227
Molecular FormulaC21H15N3O4S2
Molecular Weight437.50 g/mol
Exact Mass437.05
IUPAC NameN-[5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-oxo-1H-quinoline-4-carboxamide
SMILESCOc1ccc(C=C2SC(=S)N(NC(=O)c3cc(=O)[nH]c4ccccc34)C2=O)cc1
InChIInChI=1S/C21H15N3O4S2/c1-28-13-8-6-12(7-9-13)10-17-20(27)24(21(29)30-17)23-19(26)15-11-18(25)22-16-5-3-2-4-14(15)16/h2-11H,1H3,(H,22,25)(H,23,26)
InChIKeyNUIJJQJTCJEAAW-UHFFFAOYSA-N
XLogP3.08
TPSA91.50 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.50
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-chloro-N-[(5Z)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-1-benzothiophene-2-carboxamide
CID 126842918
4-bromo-N-[5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide
CID 4054096
N-[(5Z)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pyridine-4-carboxamide
CID 1274211
4-methoxy-N-[(5E)-5-[[4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide
CID 126347533
N-[(5Z)-5-[(4-formylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-methoxybenzamide
CID 6532099
[4-[(E)-[3-[(4-methoxybenzoyl)amino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenyl] 4-methoxybenzoate
CID 126349490
N-[5-[[4-(dimethylamino)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methoxybenzamide
CID 5239419
4-methoxy-N-[(5Z)-4-oxo-2-sulfanylidene-5-[[4-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidin-3-yl]benzamide
CID 6049312
4-methoxy-N-[(5Z)-4-oxo-5-[(4-propoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide
CID 2720105
N-[(5E)-5-[[4-(dimethylamino)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-methoxybenzamide
CID 1379491
2-methyl-N-[(5Z)-4-oxo-2-sulfanylidene-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]benzamide
CID 2038414
N-[5-[(2,5-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-methoxybenzamide
CID 3987423

Frequently Asked Questions

What is the IUPAC name of N-[5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-oxo-1H-quinoline-4-carboxamide?
The IUPAC name of N-[5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-oxo-1H-quinoline-4-carboxamide (CID 91938227) is N-[5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-oxo-1H-quinoline-4-carboxamide.
What is the SMILES notation for N-[5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-oxo-1H-quinoline-4-carboxamide?
The canonical SMILES for N-[5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-oxo-1H-quinoline-4-carboxamide is COc1ccc(C=C2SC(=S)N(NC(=O)c3cc(=O)[nH]c4ccccc34)C2=O)cc1.
What is the InChIKey of N-[5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-oxo-1H-quinoline-4-carboxamide?
The InChIKey is NUIJJQJTCJEAAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15N3O4S2/c1-28-13-8-6-12(7-9-13)10-17-20(27)24(21(29)30-17)23-19(26)15-11-18(25)22-16-5-3-2-4-14(15)16/h2-11H,1H3,(H,22,25)(H,23,26).
What are the key properties of N-[5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-oxo-1H-quinoline-4-carboxamide?
N-[5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-oxo-1H-quinoline-4-carboxamide has a molecular weight of 437.50 g/mol, XLogP of 3.08, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-oxo-1H-quinoline-4-carboxamide is sourced from PubChem (CID 91938227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).