[4-[(Z)-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] benzoate

C20H15NO3S2 — CID 2250712

IUPAC[4-[(Z)-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] benzoate
SMILESC=CCN1C(=O)/C(=C/c2ccc(OC(=O)c3ccccc3)cc2)SC1=S
InChIInChI=1S/C20H15NO3S2/c1-2-12-21-18(22)17(26-20(21)25)13-14-8-10-16(11-9-14)24-19(23)15-6-4-3-5-7-15/h2-11,13H,1,12H2/b17-13-
InChIKeyLHPKPDPQABLRRY-LGMDPLHJSA-N
MW381.48 g/mol
LogP4.29
Rot. Bonds5

About [4-[(Z)-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] benzoate

[4-[(Z)-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] benzoate (PubChem CID 2250712) has the molecular formula C20H15NO3S2 and a molecular weight of 381.48 g/mol. Its IUPAC name is [4-[(Z)-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] benzoate.

Molecular Properties

Compound Name[4-[(Z)-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] benzoate
PubChem CID2250712
Molecular FormulaC20H15NO3S2
Molecular Weight381.48 g/mol
Exact Mass381.05
IUPAC Name[4-[(Z)-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] benzoate
SMILESC=CCN1C(=O)/C(=C/c2ccc(OC(=O)c3ccccc3)cc2)SC1=S
InChIInChI=1S/C20H15NO3S2/c1-2-12-21-18(22)17(26-20(21)25)13-14-8-10-16(11-9-14)24-19(23)15-6-4-3-5-7-15/h2-11,13H,1,12H2/b17-13-
InChIKeyLHPKPDPQABLRRY-LGMDPLHJSA-N
XLogP4.29
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.48
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

[4-[(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 3-methylbenzoate
CID 3096741
[4-[(E)-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 2,4-dichlorobenzoate
CID 2258166
[4-[(E)-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 2131402
[4-[(Z)-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 2131404
5-[[4-(N-methylanilino)phenyl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2913987
5-[[4-[3-(4-ethylphenoxy)propoxy]phenyl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2906806
[4-[(3-hexyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 4-methylbenzoate
CID 4650445
2-[(5Z)-5-[[4-(3-methylbenzoyl)oxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate
CID 2294792
2-[(5E)-5-[[4-(3-methylbenzoyl)oxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate
CID 2294790
2-[(5E)-5-[[4-[4-[2,2-bis(4-methoxyphenyl)-1-phenylethenyl]phenyl]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 174918304
2-[(5E)-5-[[4-(2-iodobenzoyl)oxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate
CID 2262746
2-[(5E)-4-oxo-5-[(4-phenylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 2648223

Frequently Asked Questions

What is the IUPAC name of [4-[(Z)-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] benzoate?
The IUPAC name of [4-[(Z)-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] benzoate (CID 2250712) is [4-[(Z)-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] benzoate.
What is the SMILES notation for [4-[(Z)-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] benzoate?
The canonical SMILES for [4-[(Z)-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] benzoate is C=CCN1C(=O)/C(=C/c2ccc(OC(=O)c3ccccc3)cc2)SC1=S.
What is the InChIKey of [4-[(Z)-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] benzoate?
The InChIKey is LHPKPDPQABLRRY-LGMDPLHJSA-N. The full InChI is InChI=1S/C20H15NO3S2/c1-2-12-21-18(22)17(26-20(21)25)13-14-8-10-16(11-9-14)24-19(23)15-6-4-3-5-7-15/h2-11,13H,1,12H2/b17-13-.
What are the key properties of [4-[(Z)-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] benzoate?
[4-[(Z)-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] benzoate has a molecular weight of 381.48 g/mol, XLogP of 4.29, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(Z)-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] benzoate is sourced from PubChem (CID 2250712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).