N-[4-oxo-5-(pyridin-3-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-phenylmethoxybenzamide

C23H17N3O3S2 — CID 4890337

IUPACN-[4-oxo-5-(pyridin-3-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-phenylmethoxybenzamide
SMILESO=C(NN1C(=O)C(=Cc2cccnc2)SC1=S)c1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C23H17N3O3S2/c27-21(18-8-10-19(11-9-18)29-15-16-5-2-1-3-6-16)25-26-22(28)20(31-23(26)30)13-17-7-4-12-24-14-17/h1-14H,15H2,(H,25,27)
InChIKeyKVBMTSZKODBZKZ-UHFFFAOYSA-N
MW447.54 g/mol
LogP4.21
Rot. Bonds6

About N-[4-oxo-5-(pyridin-3-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-phenylmethoxybenzamide

N-[4-oxo-5-(pyridin-3-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-phenylmethoxybenzamide (PubChem CID 4890337) has the molecular formula C23H17N3O3S2 and a molecular weight of 447.54 g/mol. Its IUPAC name is N-[4-oxo-5-(pyridin-3-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-phenylmethoxybenzamide.

Molecular Properties

Compound NameN-[4-oxo-5-(pyridin-3-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-phenylmethoxybenzamide
PubChem CID4890337
Molecular FormulaC23H17N3O3S2
Molecular Weight447.54 g/mol
Exact Mass447.07
IUPAC NameN-[4-oxo-5-(pyridin-3-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-phenylmethoxybenzamide
SMILESO=C(NN1C(=O)C(=Cc2cccnc2)SC1=S)c1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C23H17N3O3S2/c27-21(18-8-10-19(11-9-18)29-15-16-5-2-1-3-6-16)25-26-22(28)20(31-23(26)30)13-17-7-4-12-24-14-17/h1-14H,15H2,(H,25,27)
InChIKeyKVBMTSZKODBZKZ-UHFFFAOYSA-N
XLogP4.21
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.54
LogP ≤ 54.21
H-Bond Donors ≤ 51
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

N-[(5Z)-4-oxo-5-[(4-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]pyridine-4-carboxamide
CID 19176652
2-[3-[(E)-[4-oxo-3-[(4-phenylmethoxybenzoyl)amino]-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
CID 43862512
4-hydroxy-N-[(5Z)-4-oxo-5-(pyridin-3-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide
CID 1403920
4-tert-butyl-N-[(5Z)-4-oxo-5-(pyridin-3-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide
CID 2132918
N-[5-(2-methyl-3-phenylprop-2-enylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-phenylmethoxybenzamide
CID 5170941
N-(5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)pyridine-3-carboxamide
CID 2788639
N-[(5E)-5-[[4-[(4-tert-butylphenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide
CID 19200101
N-[(5E)-5-[(2,5-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-phenylmethoxybenzamide
CID 34889593
4-bromo-N-[(5E)-5-[[4-[(3-bromophenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide
CID 19200829
2-methyl-N-[(5Z)-4-oxo-5-[(4-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide
CID 19176651
3-chloro-N-[4-oxo-5-(pyridin-3-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide
CID 3799466
N-[(5Z)-5-[(4-ethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide
CID 1240270

Frequently Asked Questions

What is the IUPAC name of N-[4-oxo-5-(pyridin-3-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-phenylmethoxybenzamide?
The IUPAC name of N-[4-oxo-5-(pyridin-3-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-phenylmethoxybenzamide (CID 4890337) is N-[4-oxo-5-(pyridin-3-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-phenylmethoxybenzamide.
What is the SMILES notation for N-[4-oxo-5-(pyridin-3-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-phenylmethoxybenzamide?
The canonical SMILES for N-[4-oxo-5-(pyridin-3-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-phenylmethoxybenzamide is O=C(NN1C(=O)C(=Cc2cccnc2)SC1=S)c1ccc(OCc2ccccc2)cc1.
What is the InChIKey of N-[4-oxo-5-(pyridin-3-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-phenylmethoxybenzamide?
The InChIKey is KVBMTSZKODBZKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17N3O3S2/c27-21(18-8-10-19(11-9-18)29-15-16-5-2-1-3-6-16)25-26-22(28)20(31-23(26)30)13-17-7-4-12-24-14-17/h1-14H,15H2,(H,25,27).
What are the key properties of N-[4-oxo-5-(pyridin-3-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-phenylmethoxybenzamide?
N-[4-oxo-5-(pyridin-3-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-phenylmethoxybenzamide has a molecular weight of 447.54 g/mol, XLogP of 4.21, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-oxo-5-(pyridin-3-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-phenylmethoxybenzamide is sourced from PubChem (CID 4890337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).