N-(2-fluorophenyl)-N-[4-[(E)-(4-oxo-3-propyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1,3-thiazol-2-yl]acetamide

C18H16FN3O2S3 — CID 167955239

IUPACN-(2-fluorophenyl)-N-[4-[(E)-(4-oxo-3-propyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1,3-thiazol-2-yl]acetamide
SMILESCCCN1C(=O)/C(=C\c2csc(N(C(C)=O)c3ccccc3F)n2)SC1=S
InChIInChI=1S/C18H16FN3O2S3/c1-3-8-21-16(24)15(27-18(21)25)9-12-10-26-17(20-12)22(11(2)23)14-7-5-4-6-13(14)19/h4-7,9-10H,3,8H2,1-2H3/b15-9+
InChIKeyKDMLNXTUJONOAT-OQLLNIDSSA-N
MW421.54 g/mol
LogP4.58
Rot. Bonds5

About N-(2-fluorophenyl)-N-[4-[(E)-(4-oxo-3-propyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1,3-thiazol-2-yl]acetamide

N-(2-fluorophenyl)-N-[4-[(E)-(4-oxo-3-propyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1,3-thiazol-2-yl]acetamide (PubChem CID 167955239) has the molecular formula C18H16FN3O2S3 and a molecular weight of 421.54 g/mol. Its IUPAC name is N-(2-fluorophenyl)-N-[4-[(E)-(4-oxo-3-propyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1,3-thiazol-2-yl]acetamide.

Molecular Properties

Compound NameN-(2-fluorophenyl)-N-[4-[(E)-(4-oxo-3-propyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1,3-thiazol-2-yl]acetamide
PubChem CID167955239
Molecular FormulaC18H16FN3O2S3
Molecular Weight421.54 g/mol
Exact Mass421.04
IUPAC NameN-(2-fluorophenyl)-N-[4-[(E)-(4-oxo-3-propyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1,3-thiazol-2-yl]acetamide
SMILESCCCN1C(=O)/C(=C\c2csc(N(C(C)=O)c3ccccc3F)n2)SC1=S
InChIInChI=1S/C18H16FN3O2S3/c1-3-8-21-16(24)15(27-18(21)25)9-12-10-26-17(20-12)22(11(2)23)14-7-5-4-6-13(14)19/h4-7,9-10H,3,8H2,1-2H3/b15-9+
InChIKeyKDMLNXTUJONOAT-OQLLNIDSSA-N
XLogP4.58
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.54
LogP ≤ 54.58
H-Bond Donors ≤ 50
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-(2-fluorophenyl)-N-[4-[(Z)-[1-(2-fluorophenyl)-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]-1,3-thiazol-2-yl]acetamide
CID 24510243
N-(2-fluorophenyl)-N-(4-formyl-1,3-thiazol-2-yl)acetamide
CID 2090927
N-[4-[[(5Z)-2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]methyl]-1,3-thiazol-2-yl]-N-(2-fluorophenyl)acetamide
CID 24591914
N-[4-[(Z)-(diaminomethylidenehydrazinylidene)methyl]-1,3-thiazol-2-yl]-N-(2-fluorophenyl)acetamide
CID 9057964
N-[4-[(E)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]-1,3-thiazol-2-yl]-N-(2-fluorophenyl)acetamide
CID 8833043
(E)-3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]-N-butyl-N-(2,2,2-trifluoroethyl)prop-2-enamide
CID 55661910
[(2S)-1-(ethylamino)-1-oxopropan-2-yl] (E)-3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]prop-2-enoate
CID 8639812
5-benzylidene-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1322560
N-(2-fluorophenyl)-N-[4-[3-[4-(2-methylpropyl)piperazin-1-yl]-3-oxoprop-1-enyl]-1,3-thiazol-2-yl]acetamide
CID 76858669
(E)-3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]-N-(4-methylcyclohexyl)prop-2-enamide
CID 26877373
N-[4-[(E)-3-(2,4-dimethylphenyl)-3-oxoprop-1-enyl]-1,3-thiazol-2-yl]-N-(2-fluorophenyl)acetamide
CID 9448432
N-(2,4-difluorophenyl)-N-[4-[(Z)-[2-(2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-1,3-thiazol-2-yl]acetamide
CID 135926649

Frequently Asked Questions

What is the IUPAC name of N-(2-fluorophenyl)-N-[4-[(E)-(4-oxo-3-propyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1,3-thiazol-2-yl]acetamide?
The IUPAC name of N-(2-fluorophenyl)-N-[4-[(E)-(4-oxo-3-propyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1,3-thiazol-2-yl]acetamide (CID 167955239) is N-(2-fluorophenyl)-N-[4-[(E)-(4-oxo-3-propyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1,3-thiazol-2-yl]acetamide.
What is the SMILES notation for N-(2-fluorophenyl)-N-[4-[(E)-(4-oxo-3-propyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1,3-thiazol-2-yl]acetamide?
The canonical SMILES for N-(2-fluorophenyl)-N-[4-[(E)-(4-oxo-3-propyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1,3-thiazol-2-yl]acetamide is CCCN1C(=O)/C(=C\c2csc(N(C(C)=O)c3ccccc3F)n2)SC1=S.
What is the InChIKey of N-(2-fluorophenyl)-N-[4-[(E)-(4-oxo-3-propyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1,3-thiazol-2-yl]acetamide?
The InChIKey is KDMLNXTUJONOAT-OQLLNIDSSA-N. The full InChI is InChI=1S/C18H16FN3O2S3/c1-3-8-21-16(24)15(27-18(21)25)9-12-10-26-17(20-12)22(11(2)23)14-7-5-4-6-13(14)19/h4-7,9-10H,3,8H2,1-2H3/b15-9+.
What are the key properties of N-(2-fluorophenyl)-N-[4-[(E)-(4-oxo-3-propyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1,3-thiazol-2-yl]acetamide?
N-(2-fluorophenyl)-N-[4-[(E)-(4-oxo-3-propyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1,3-thiazol-2-yl]acetamide has a molecular weight of 421.54 g/mol, XLogP of 4.58, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-fluorophenyl)-N-[4-[(E)-(4-oxo-3-propyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1,3-thiazol-2-yl]acetamide is sourced from PubChem (CID 167955239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).