N-[4-[5-[(4-butoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]anilino]formamide

C21H21N3O3S2 — CID 163830020

IUPACN-[4-[5-[(4-butoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]anilino]formamide
SMILESCCCCOc1ccc(C=C2SC(=S)N(c3ccc(NNC=O)cc3)C2=O)cc1
InChIInChI=1S/C21H21N3O3S2/c1-2-3-12-27-18-10-4-15(5-11-18)13-19-20(26)24(21(28)29-19)17-8-6-16(7-9-17)23-22-14-25/h4-11,13-14,23H,2-3,12H2,1H3,(H,22,25)
InChIKeyOCWSTALCLQWIFY-UHFFFAOYSA-N
MW427.55 g/mol
LogP4.34
Rot. Bonds9

About N-[4-[5-[(4-butoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]anilino]formamide

N-[4-[5-[(4-butoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]anilino]formamide (PubChem CID 163830020) has the molecular formula C21H21N3O3S2 and a molecular weight of 427.55 g/mol. Its IUPAC name is N-[4-[5-[(4-butoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]anilino]formamide.

Molecular Properties

Compound NameN-[4-[5-[(4-butoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]anilino]formamide
PubChem CID163830020
Molecular FormulaC21H21N3O3S2
Molecular Weight427.55 g/mol
Exact Mass427.10
IUPAC NameN-[4-[5-[(4-butoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]anilino]formamide
SMILESCCCCOc1ccc(C=C2SC(=S)N(c3ccc(NNC=O)cc3)C2=O)cc1
InChIInChI=1S/C21H21N3O3S2/c1-2-3-12-27-18-10-4-15(5-11-18)13-19-20(26)24(21(28)29-19)17-8-6-16(7-9-17)23-22-14-25/h4-11,13-14,23H,2-3,12H2,1H3,(H,22,25)
InChIKeyOCWSTALCLQWIFY-UHFFFAOYSA-N
XLogP4.34
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.55
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(5E)-5-[(4-butoxyphenyl)methylidene]-3-(4-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 124644900
3-(4-methoxyphenyl)-5-[(4-propoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3925481
(5E)-3-(4-chlorophenyl)-5-[(4-propoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2287503
(5E)-3-(4-ethoxyphenyl)-5-[[4-(2-phenoxyethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 96874701
(5Z)-5-[(4-ethoxyphenyl)methylidene]-3-(4-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1390293
(5Z)-3-(3-methoxyphenyl)-5-[(4-octoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6181696
(5E)-5-[(4-butoxyphenyl)methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2131365
5-[(4-butoxyphenyl)methylidene]-3-butyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2907620
(5Z)-5-[[4-[3-(diethylamino)propoxy]phenyl]methylidene]-3-(4-hydroxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one;hydrochloride
CID 71655882
N-[4-[(5Z)-4-oxo-5-[(4-prop-2-enoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]phenyl]acetamide
CID 18839057
2-[4-[(E)-[3-(4-ethoxyphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
CID 27411225
N'-[4-[5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]phenyl]acetohydrazide
CID 54326000

Frequently Asked Questions

What is the IUPAC name of N-[4-[5-[(4-butoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]anilino]formamide?
The IUPAC name of N-[4-[5-[(4-butoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]anilino]formamide (CID 163830020) is N-[4-[5-[(4-butoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]anilino]formamide.
What is the SMILES notation for N-[4-[5-[(4-butoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]anilino]formamide?
The canonical SMILES for N-[4-[5-[(4-butoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]anilino]formamide is CCCCOc1ccc(C=C2SC(=S)N(c3ccc(NNC=O)cc3)C2=O)cc1.
What is the InChIKey of N-[4-[5-[(4-butoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]anilino]formamide?
The InChIKey is OCWSTALCLQWIFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O3S2/c1-2-3-12-27-18-10-4-15(5-11-18)13-19-20(26)24(21(28)29-19)17-8-6-16(7-9-17)23-22-14-25/h4-11,13-14,23H,2-3,12H2,1H3,(H,22,25).
What are the key properties of N-[4-[5-[(4-butoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]anilino]formamide?
N-[4-[5-[(4-butoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]anilino]formamide has a molecular weight of 427.55 g/mol, XLogP of 4.34, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[5-[(4-butoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]anilino]formamide is sourced from PubChem (CID 163830020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).