[4-[(Z)-[3-[(2S)-butan-2-yl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenyl] 3-nitrobenzoate

C21H18N2O5S2 — CID 2173927

IUPAC[4-[(Z)-[3-[(2S)-butan-2-yl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenyl] 3-nitrobenzoate
SMILESCC[C@H](C)N1C(=O)/C(=C/c2ccc(OC(=O)c3cccc([N+](=O)[O-])c3)cc2)SC1=S
InChIInChI=1S/C21H18N2O5S2/c1-3-13(2)22-19(24)18(30-21(22)29)11-14-7-9-17(10-8-14)28-20(25)15-5-4-6-16(12-15)23(26)27/h4-13H,3H2,1-2H3/b18-11-/t13-/m0/s1
InChIKeyKQBJDCVCFROSHS-FHNWIRHTSA-N
MW442.52 g/mol
LogP4.81
Rot. Bonds6

About [4-[(Z)-[3-[(2S)-butan-2-yl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenyl] 3-nitrobenzoate

[4-[(Z)-[3-[(2S)-butan-2-yl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenyl] 3-nitrobenzoate (PubChem CID 2173927) has the molecular formula C21H18N2O5S2 and a molecular weight of 442.52 g/mol. Its IUPAC name is [4-[(Z)-[3-[(2S)-butan-2-yl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenyl] 3-nitrobenzoate.

Molecular Properties

Compound Name[4-[(Z)-[3-[(2S)-butan-2-yl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenyl] 3-nitrobenzoate
PubChem CID2173927
Molecular FormulaC21H18N2O5S2
Molecular Weight442.52 g/mol
Exact Mass442.07
IUPAC Name[4-[(Z)-[3-[(2S)-butan-2-yl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenyl] 3-nitrobenzoate
SMILESCC[C@H](C)N1C(=O)/C(=C/c2ccc(OC(=O)c3cccc([N+](=O)[O-])c3)cc2)SC1=S
InChIInChI=1S/C21H18N2O5S2/c1-3-13(2)22-19(24)18(30-21(22)29)11-14-7-9-17(10-8-14)28-20(25)15-5-4-6-16(12-15)23(26)27/h4-13H,3H2,1-2H3/b18-11-/t13-/m0/s1
InChIKeyKQBJDCVCFROSHS-FHNWIRHTSA-N
XLogP4.81
TPSA89.75 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.52
LogP ≤ 54.81
H-Bond Donors ≤ 50
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': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[2-methoxy-4-[(Z)-[4-oxo-3-(1-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenyl] 3-nitrobenzoate
CID 6511439
2-[4-[(E)-[3-[(3-nitrobenzoyl)amino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]butanoic acid
CID 43862052
[2-ethoxy-4-[(Z)-[3-(4-ethoxyphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenyl] 3-nitrobenzoate
CID 56727907
[4-[(Z)-(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]phenyl] 3-nitrobenzoate
CID 1369625
3-butan-2-yl-5-[(4-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 172878684
2-[(5E)-5-[[4-(3-methylbenzoyl)oxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate
CID 2294790
2-[(5Z)-5-[[4-(3-methylbenzoyl)oxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate
CID 2294792
2-[(5Z)-5-[(4-nitrophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
CID 5344144
(5E)-3-[(2R)-butan-2-yl]-5-[[4-(2,4-dinitrophenoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 126027731
N-[5-[(4-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-nitrobenzamide
CID 2852049
5-[(3,4-dimethoxyphenyl)methylidene]-3-(3-nitrobenzoyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 171132407
[4-[(E)-[3-(2-chlorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenyl] 3-nitrobenzoate
CID 7028801

Frequently Asked Questions

What is the IUPAC name of [4-[(Z)-[3-[(2S)-butan-2-yl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenyl] 3-nitrobenzoate?
The IUPAC name of [4-[(Z)-[3-[(2S)-butan-2-yl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenyl] 3-nitrobenzoate (CID 2173927) is [4-[(Z)-[3-[(2S)-butan-2-yl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenyl] 3-nitrobenzoate.
What is the SMILES notation for [4-[(Z)-[3-[(2S)-butan-2-yl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenyl] 3-nitrobenzoate?
The canonical SMILES for [4-[(Z)-[3-[(2S)-butan-2-yl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenyl] 3-nitrobenzoate is CC[C@H](C)N1C(=O)/C(=C/c2ccc(OC(=O)c3cccc([N+](=O)[O-])c3)cc2)SC1=S.
What is the InChIKey of [4-[(Z)-[3-[(2S)-butan-2-yl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenyl] 3-nitrobenzoate?
The InChIKey is KQBJDCVCFROSHS-FHNWIRHTSA-N. The full InChI is InChI=1S/C21H18N2O5S2/c1-3-13(2)22-19(24)18(30-21(22)29)11-14-7-9-17(10-8-14)28-20(25)15-5-4-6-16(12-15)23(26)27/h4-13H,3H2,1-2H3/b18-11-/t13-/m0/s1.
What are the key properties of [4-[(Z)-[3-[(2S)-butan-2-yl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenyl] 3-nitrobenzoate?
[4-[(Z)-[3-[(2S)-butan-2-yl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenyl] 3-nitrobenzoate has a molecular weight of 442.52 g/mol, XLogP of 4.81, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(Z)-[3-[(2S)-butan-2-yl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenyl] 3-nitrobenzoate is sourced from PubChem (CID 2173927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).