N-(3-nitrophenyl)-2-[2-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetamide

C18H13N3O5S2 — CID 18808538

IUPACN-(3-nitrophenyl)-2-[2-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetamide
SMILESO=C(COc1ccccc1/C=C1\SC(=S)NC1=O)Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C18H13N3O5S2/c22-16(19-12-5-3-6-13(9-12)21(24)25)10-26-14-7-2-1-4-11(14)8-15-17(23)20-18(27)28-15/h1-9H,10H2,(H,19,22)(H,20,23,27)/b15-8-
InChIKeyNSOAIQMMBPTNKS-NVNXTCNLSA-N
MW415.45 g/mol
LogP3.10
Rot. Bonds6

About N-(3-nitrophenyl)-2-[2-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetamide

N-(3-nitrophenyl)-2-[2-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetamide (PubChem CID 18808538) has the molecular formula C18H13N3O5S2 and a molecular weight of 415.45 g/mol. Its IUPAC name is N-(3-nitrophenyl)-2-[2-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetamide.

Molecular Properties

Compound NameN-(3-nitrophenyl)-2-[2-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetamide
PubChem CID18808538
Molecular FormulaC18H13N3O5S2
Molecular Weight415.45 g/mol
Exact Mass415.03
IUPAC NameN-(3-nitrophenyl)-2-[2-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetamide
SMILESO=C(COc1ccccc1/C=C1\SC(=S)NC1=O)Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C18H13N3O5S2/c22-16(19-12-5-3-6-13(9-12)21(24)25)10-26-14-7-2-1-4-11(14)8-15-17(23)20-18(27)28-15/h1-9H,10H2,(H,19,22)(H,20,23,27)/b15-8-
InChIKeyNSOAIQMMBPTNKS-NVNXTCNLSA-N
XLogP3.10
TPSA110.57 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.45
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-[5-(diethylamino)-2-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-N-(3-nitrophenyl)acetamide
CID 126351833
2-[4-bromo-2-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-N-(4-nitrophenyl)acetamide
CID 18808555
N-(4-methylphenyl)-2-[2-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetamide
CID 16634095
2-[4-nitro-2-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetic acid
CID 6141997
N-(2-ethoxyphenyl)-2-[2-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetamide
CID 18808593
2-[2-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-N-(2-phenylethyl)acetamide
CID 44821100
2-[2-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-N-(4-fluorophenyl)acetamide
CID 53448223
5-[[5-bromo-2-[(3-nitrophenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2929744
2-[4-chloro-2-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-N-(2-methoxyphenyl)acetamide
CID 18808466
2-[2-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-N-(4-methylphenyl)acetamide
CID 16634203
N-(3-nitrophenyl)-2-(2-phenylphenoxy)acetamide
CID 7779991
3-[2-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]propanoic acid
CID 27409902

Frequently Asked Questions

What is the IUPAC name of N-(3-nitrophenyl)-2-[2-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetamide?
The IUPAC name of N-(3-nitrophenyl)-2-[2-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetamide (CID 18808538) is N-(3-nitrophenyl)-2-[2-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetamide.
What is the SMILES notation for N-(3-nitrophenyl)-2-[2-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetamide?
The canonical SMILES for N-(3-nitrophenyl)-2-[2-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetamide is O=C(COc1ccccc1/C=C1\SC(=S)NC1=O)Nc1cccc([N+](=O)[O-])c1.
What is the InChIKey of N-(3-nitrophenyl)-2-[2-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetamide?
The InChIKey is NSOAIQMMBPTNKS-NVNXTCNLSA-N. The full InChI is InChI=1S/C18H13N3O5S2/c22-16(19-12-5-3-6-13(9-12)21(24)25)10-26-14-7-2-1-4-11(14)8-15-17(23)20-18(27)28-15/h1-9H,10H2,(H,19,22)(H,20,23,27)/b15-8-.
What are the key properties of N-(3-nitrophenyl)-2-[2-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetamide?
N-(3-nitrophenyl)-2-[2-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetamide has a molecular weight of 415.45 g/mol, XLogP of 3.10, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-nitrophenyl)-2-[2-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetamide is sourced from PubChem (CID 18808538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).