N-[(5Z)-4-oxo-5-[(4-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]pyridine-4-carboxamide

C23H17N3O3S2 — CID 19176652

IUPACN-[(5Z)-4-oxo-5-[(4-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]pyridine-4-carboxamide
SMILESO=C(NN1C(=O)/C(=C/c2ccc(OCc3ccccc3)cc2)SC1=S)c1ccncc1
InChIInChI=1S/C23H17N3O3S2/c27-21(18-10-12-24-13-11-18)25-26-22(28)20(31-23(26)30)14-16-6-8-19(9-7-16)29-15-17-4-2-1-3-5-17/h1-14H,15H2,(H,25,27)/b20-14-
InChIKeyLVVXSUDJCQGHQR-ZHZULCJRSA-N
MW447.54 g/mol
LogP4.21
Rot. Bonds6

About N-[(5Z)-4-oxo-5-[(4-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]pyridine-4-carboxamide

N-[(5Z)-4-oxo-5-[(4-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]pyridine-4-carboxamide (PubChem CID 19176652) has the molecular formula C23H17N3O3S2 and a molecular weight of 447.54 g/mol. Its IUPAC name is N-[(5Z)-4-oxo-5-[(4-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[(5Z)-4-oxo-5-[(4-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]pyridine-4-carboxamide
PubChem CID19176652
Molecular FormulaC23H17N3O3S2
Molecular Weight447.54 g/mol
Exact Mass447.07
IUPAC NameN-[(5Z)-4-oxo-5-[(4-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]pyridine-4-carboxamide
SMILESO=C(NN1C(=O)/C(=C/c2ccc(OCc3ccccc3)cc2)SC1=S)c1ccncc1
InChIInChI=1S/C23H17N3O3S2/c27-21(18-10-12-24-13-11-18)25-26-22(28)20(31-23(26)30)14-16-6-8-19(9-7-16)29-15-17-4-2-1-3-5-17/h1-14H,15H2,(H,25,27)/b20-14-
InChIKeyLVVXSUDJCQGHQR-ZHZULCJRSA-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-[4-oxo-5-(pyridin-3-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-phenylmethoxybenzamide
CID 4890337
N-[(5E)-5-[[4-[(4-tert-butylphenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide
CID 19200101
N-[(5Z)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pyridine-4-carboxamide
CID 1274211
2-methyl-N-[(5Z)-4-oxo-5-[(4-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide
CID 19176651
N-[(5Z)-5-[(4-ethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide
CID 1240270
2-[3-[(E)-[4-oxo-3-[(4-phenylmethoxybenzoyl)amino]-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
CID 43862512
N-[(5E)-5-[[3-methoxy-4-(pyridin-4-ylmethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide
CID 1498589
4-bromo-N-[(5E)-5-[[4-[(3-bromophenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide
CID 19200829
N-[(5Z)-5-[[4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide
CID 19176628
methyl 2-[4-[(Z)-(3-benzamido-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetate
CID 126183477
N-[(5E)-5-[[4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methoxybenzamide
CID 126337818
3-chloro-N-[(5Z)-5-[[4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide
CID 19200442

Frequently Asked Questions

What is the IUPAC name of N-[(5Z)-4-oxo-5-[(4-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]pyridine-4-carboxamide?
The IUPAC name of N-[(5Z)-4-oxo-5-[(4-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]pyridine-4-carboxamide (CID 19176652) is N-[(5Z)-4-oxo-5-[(4-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]pyridine-4-carboxamide.
What is the SMILES notation for N-[(5Z)-4-oxo-5-[(4-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]pyridine-4-carboxamide?
The canonical SMILES for N-[(5Z)-4-oxo-5-[(4-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]pyridine-4-carboxamide is O=C(NN1C(=O)/C(=C/c2ccc(OCc3ccccc3)cc2)SC1=S)c1ccncc1.
What is the InChIKey of N-[(5Z)-4-oxo-5-[(4-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]pyridine-4-carboxamide?
The InChIKey is LVVXSUDJCQGHQR-ZHZULCJRSA-N. The full InChI is InChI=1S/C23H17N3O3S2/c27-21(18-10-12-24-13-11-18)25-26-22(28)20(31-23(26)30)14-16-6-8-19(9-7-16)29-15-17-4-2-1-3-5-17/h1-14H,15H2,(H,25,27)/b20-14-.
What are the key properties of N-[(5Z)-4-oxo-5-[(4-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]pyridine-4-carboxamide?
N-[(5Z)-4-oxo-5-[(4-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]pyridine-4-carboxamide 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-[(5Z)-4-oxo-5-[(4-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]pyridine-4-carboxamide is sourced from PubChem (CID 19176652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).