(2R)-N-[2-(4-hydroxyphenyl)ethyl]-3-methyl-2-[(5E)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]butanamide

C21H22N2O3S3 — CID 41029143

IUPAC(2R)-N-[2-(4-hydroxyphenyl)ethyl]-3-methyl-2-[(5E)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]butanamide
SMILESCC(C)[C@H](C(=O)NCCc1ccc(O)cc1)N1C(=O)/C(=C\c2cccs2)SC1=S
InChIInChI=1S/C21H22N2O3S3/c1-13(2)18(19(25)22-10-9-14-5-7-15(24)8-6-14)23-20(26)17(29-21(23)27)12-16-4-3-11-28-16/h3-8,11-13,18,24H,9-10H2,1-2H3,(H,22,25)/b17-12+/t18-/m1/s1
InChIKeyDJNVJABGFYWXHZ-XCMFGDQWSA-N
MW446.62 g/mol
LogP4.04
Rot. Bonds7

About (2R)-N-[2-(4-hydroxyphenyl)ethyl]-3-methyl-2-[(5E)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]butanamide

(2R)-N-[2-(4-hydroxyphenyl)ethyl]-3-methyl-2-[(5E)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]butanamide (PubChem CID 41029143) has the molecular formula C21H22N2O3S3 and a molecular weight of 446.62 g/mol. Its IUPAC name is (2R)-N-[2-(4-hydroxyphenyl)ethyl]-3-methyl-2-[(5E)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]butanamide.

Molecular Properties

Compound Name(2R)-N-[2-(4-hydroxyphenyl)ethyl]-3-methyl-2-[(5E)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]butanamide
PubChem CID41029143
Molecular FormulaC21H22N2O3S3
Molecular Weight446.62 g/mol
Exact Mass446.08
IUPAC Name(2R)-N-[2-(4-hydroxyphenyl)ethyl]-3-methyl-2-[(5E)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]butanamide
SMILESCC(C)[C@H](C(=O)NCCc1ccc(O)cc1)N1C(=O)/C(=C\c2cccs2)SC1=S
InChIInChI=1S/C21H22N2O3S3/c1-13(2)18(19(25)22-10-9-14-5-7-15(24)8-6-14)23-20(26)17(29-21(23)27)12-16-4-3-11-28-16/h3-8,11-13,18,24H,9-10H2,1-2H3,(H,22,25)/b17-12+/t18-/m1/s1
InChIKeyDJNVJABGFYWXHZ-XCMFGDQWSA-N
XLogP4.04
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.62
LogP ≤ 54.04
H-Bond Donors ≤ 52
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

2-(5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-N-[2-(4-hydroxyphenyl)ethyl]propanamide
CID 4901338
(2R)-2-[(5E)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]butanedioic acid
CID 2027436
(2S)-2-[(5Z)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]butanedioic acid
CID 2027430
4-[4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]-N-(2-phenylethyl)butanamide
CID 1396325
2-[(5Z)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]-N-(1,3-thiazol-2-yl)propanamide
CID 16631856
(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
N-[2-(4-hydroxyphenyl)ethyl]-4-[(Z)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzamide
CID 6226710
2-hydroxy-5-[2-[4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]propanoylamino]benzoic acid
CID 4896548
2-hydroxy-5-[[(2R)-2-[(5E)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]propanoyl]amino]benzoic acid
CID 92946355
2-hydroxy-5-[2-[(5E)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]propanoylamino]benzoic acid
CID 6226179
(2S)-2-[4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]-2-phenylacetic acid
CID 1391072

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[2-(4-hydroxyphenyl)ethyl]-3-methyl-2-[(5E)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]butanamide?
The IUPAC name of (2R)-N-[2-(4-hydroxyphenyl)ethyl]-3-methyl-2-[(5E)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]butanamide (CID 41029143) is (2R)-N-[2-(4-hydroxyphenyl)ethyl]-3-methyl-2-[(5E)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]butanamide.
What is the SMILES notation for (2R)-N-[2-(4-hydroxyphenyl)ethyl]-3-methyl-2-[(5E)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]butanamide?
The canonical SMILES for (2R)-N-[2-(4-hydroxyphenyl)ethyl]-3-methyl-2-[(5E)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]butanamide is CC(C)[C@H](C(=O)NCCc1ccc(O)cc1)N1C(=O)/C(=C\c2cccs2)SC1=S.
What is the InChIKey of (2R)-N-[2-(4-hydroxyphenyl)ethyl]-3-methyl-2-[(5E)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]butanamide?
The InChIKey is DJNVJABGFYWXHZ-XCMFGDQWSA-N. The full InChI is InChI=1S/C21H22N2O3S3/c1-13(2)18(19(25)22-10-9-14-5-7-15(24)8-6-14)23-20(26)17(29-21(23)27)12-16-4-3-11-28-16/h3-8,11-13,18,24H,9-10H2,1-2H3,(H,22,25)/b17-12+/t18-/m1/s1.
What are the key properties of (2R)-N-[2-(4-hydroxyphenyl)ethyl]-3-methyl-2-[(5E)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]butanamide?
(2R)-N-[2-(4-hydroxyphenyl)ethyl]-3-methyl-2-[(5E)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]butanamide has a molecular weight of 446.62 g/mol, XLogP of 4.04, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[2-(4-hydroxyphenyl)ethyl]-3-methyl-2-[(5E)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]butanamide is sourced from PubChem (CID 41029143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).