(5Z)-5-(2H-chromen-3-ylmethylidene)-3-[(1S)-1-phenylethyl]-2-sulfanylidene-1,3-thiazolidin-4-one

C21H17NO2S2 — CID 2141135

IUPAC(5Z)-5-(2H-chromen-3-ylmethylidene)-3-[(1S)-1-phenylethyl]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESC[C@@H](c1ccccc1)N1C(=O)/C(=C/C2=Cc3ccccc3OC2)SC1=S
InChIInChI=1S/C21H17NO2S2/c1-14(16-7-3-2-4-8-16)22-20(23)19(26-21(22)25)12-15-11-17-9-5-6-10-18(17)24-13-15/h2-12,14H,13H2,1H3/b19-12-/t14-/m0/s1
InChIKeyFGEPKZAIDKJYQO-YQNUULROSA-N
MW379.51 g/mol
LogP4.97
Rot. Bonds3

About (5Z)-5-(2H-chromen-3-ylmethylidene)-3-[(1S)-1-phenylethyl]-2-sulfanylidene-1,3-thiazolidin-4-one

(5Z)-5-(2H-chromen-3-ylmethylidene)-3-[(1S)-1-phenylethyl]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 2141135) has the molecular formula C21H17NO2S2 and a molecular weight of 379.51 g/mol. Its IUPAC name is (5Z)-5-(2H-chromen-3-ylmethylidene)-3-[(1S)-1-phenylethyl]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-5-(2H-chromen-3-ylmethylidene)-3-[(1S)-1-phenylethyl]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID2141135
Molecular FormulaC21H17NO2S2
Molecular Weight379.51 g/mol
Exact Mass379.07
IUPAC Name(5Z)-5-(2H-chromen-3-ylmethylidene)-3-[(1S)-1-phenylethyl]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESC[C@@H](c1ccccc1)N1C(=O)/C(=C/C2=Cc3ccccc3OC2)SC1=S
InChIInChI=1S/C21H17NO2S2/c1-14(16-7-3-2-4-8-16)22-20(23)19(26-21(22)25)12-15-11-17-9-5-6-10-18(17)24-13-15/h2-12,14H,13H2,1H3/b19-12-/t14-/m0/s1
InChIKeyFGEPKZAIDKJYQO-YQNUULROSA-N
XLogP4.97
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.51
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

2-[(5Z)-5-(2H-chromen-3-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanedioic acid
CID 43861360
(5Z)-5-(furan-2-ylmethylidene)-3-[(1S)-1-phenylethyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 40963140
5-(1,3-benzodioxol-5-ylmethylidene)-3-(1-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4577164
(5E)-5-[(2-chlorophenyl)methylidene]-3-(1-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 5293179
(5Z)-5-[(2-bromophenyl)methylidene]-3-[(1R)-1-phenylethyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 40963157
5-(2H-chromen-3-ylmethylidene)-3-[(4-methylphenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3824425
2-[(E)-[4-oxo-3-(1-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoic acid
CID 43861766
5-(2H-chromen-3-ylmethylidene)-3-(3-methoxypropyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 5190084
(5Z)-3-[(1R)-1-phenylethyl]-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-4-one
CID 6981609
3-(1-phenylethyl)-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-4-one
CID 2874018
(5Z)-5-(2H-chromen-3-ylmethylidene)-3-[(2R)-2-ethylhexyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 40605576
(5Z)-5-(2H-chromen-3-ylmethylidene)-3-[(2S)-2-ethylhexyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 40605577

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-(2H-chromen-3-ylmethylidene)-3-[(1S)-1-phenylethyl]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-5-(2H-chromen-3-ylmethylidene)-3-[(1S)-1-phenylethyl]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 2141135) is (5Z)-5-(2H-chromen-3-ylmethylidene)-3-[(1S)-1-phenylethyl]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-5-(2H-chromen-3-ylmethylidene)-3-[(1S)-1-phenylethyl]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-5-(2H-chromen-3-ylmethylidene)-3-[(1S)-1-phenylethyl]-2-sulfanylidene-1,3-thiazolidin-4-one is C[C@@H](c1ccccc1)N1C(=O)/C(=C/C2=Cc3ccccc3OC2)SC1=S.
What is the InChIKey of (5Z)-5-(2H-chromen-3-ylmethylidene)-3-[(1S)-1-phenylethyl]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is FGEPKZAIDKJYQO-YQNUULROSA-N. The full InChI is InChI=1S/C21H17NO2S2/c1-14(16-7-3-2-4-8-16)22-20(23)19(26-21(22)25)12-15-11-17-9-5-6-10-18(17)24-13-15/h2-12,14H,13H2,1H3/b19-12-/t14-/m0/s1.
What are the key properties of (5Z)-5-(2H-chromen-3-ylmethylidene)-3-[(1S)-1-phenylethyl]-2-sulfanylidene-1,3-thiazolidin-4-one?
(5Z)-5-(2H-chromen-3-ylmethylidene)-3-[(1S)-1-phenylethyl]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 379.51 g/mol, XLogP of 4.97, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-(2H-chromen-3-ylmethylidene)-3-[(1S)-1-phenylethyl]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 2141135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).