[4-[(E)-[4-oxo-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenyl] N-(4-bromophenyl)carbamate

C22H19BrN2O4S2 — CID 17201855

IUPAC[4-[(E)-[4-oxo-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenyl] N-(4-bromophenyl)carbamate
SMILESO=C(Nc1ccc(Br)cc1)Oc1ccc(/C=C2/SC(=S)N(CC3CCCO3)C2=O)cc1
InChIInChI=1S/C22H19BrN2O4S2/c23-15-5-7-16(8-6-15)24-21(27)29-17-9-3-14(4-10-17)12-19-20(26)25(22(30)31-19)13-18-2-1-11-28-18/h3-10,12,18H,1-2,11,13H2,(H,24,27)/b19-12+
InChIKeyUNECELRMGASBPQ-XDHOZWIPSA-N
MW519.44 g/mol
LogP5.44
Rot. Bonds5

About [4-[(E)-[4-oxo-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenyl] N-(4-bromophenyl)carbamate

[4-[(E)-[4-oxo-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenyl] N-(4-bromophenyl)carbamate (PubChem CID 17201855) has the molecular formula C22H19BrN2O4S2 and a molecular weight of 519.44 g/mol. Its IUPAC name is [4-[(E)-[4-oxo-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenyl] N-(4-bromophenyl)carbamate.

Molecular Properties

Compound Name[4-[(E)-[4-oxo-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenyl] N-(4-bromophenyl)carbamate
PubChem CID17201855
Molecular FormulaC22H19BrN2O4S2
Molecular Weight519.44 g/mol
Exact Mass518.00
IUPAC Name[4-[(E)-[4-oxo-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenyl] N-(4-bromophenyl)carbamate
SMILESO=C(Nc1ccc(Br)cc1)Oc1ccc(/C=C2/SC(=S)N(CC3CCCO3)C2=O)cc1
InChIInChI=1S/C22H19BrN2O4S2/c23-15-5-7-16(8-6-15)24-21(27)29-17-9-3-14(4-10-17)12-19-20(26)25(22(30)31-19)13-18-2-1-11-28-18/h3-10,12,18H,1-2,11,13H2,(H,24,27)/b19-12+
InChIKeyUNECELRMGASBPQ-XDHOZWIPSA-N
XLogP5.44
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.44
LogP ≤ 55.44
H-Bond Donors ≤ 51
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

[4-[(Z)-[4-oxo-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenyl] 4-chlorobenzoate
CID 44615120
[4-[[4-oxo-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenyl] 3-(4-methoxyphenyl)prop-2-enoate
CID 2908608
(5Z)-5-[(4-methylphenyl)methylidene]-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6284045
5-[(3-bromophenyl)methylidene]-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3113860
(5E)-5-[(3-bromophenyl)methylidene]-3-[[(2S)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1409862
5-[[4-(diethylamino)phenyl]methylidene]-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3734836
(5E)-5-[[4-(dimethylamino)phenyl]methylidene]-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 5344079
N-(4-bromo-3-methylphenyl)-2-[3-[(Z)-[4-oxo-3-[[(2R)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide
CID 126274766
2-[5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(oxolan-2-ylmethyl)acetamide
CID 3630200
2-[(5E)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 2097572
N-(3,4-dichlorophenyl)-2-[3-[(Z)-[4-oxo-3-[[(2S)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide
CID 126254292
(5Z)-5-[(3-bromo-4-prop-2-ynoxyphenyl)methylidene]-3-[[(2S)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126086383

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-[4-oxo-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenyl] N-(4-bromophenyl)carbamate?
The IUPAC name of [4-[(E)-[4-oxo-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenyl] N-(4-bromophenyl)carbamate (CID 17201855) is [4-[(E)-[4-oxo-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenyl] N-(4-bromophenyl)carbamate.
What is the SMILES notation for [4-[(E)-[4-oxo-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenyl] N-(4-bromophenyl)carbamate?
The canonical SMILES for [4-[(E)-[4-oxo-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenyl] N-(4-bromophenyl)carbamate is O=C(Nc1ccc(Br)cc1)Oc1ccc(/C=C2/SC(=S)N(CC3CCCO3)C2=O)cc1.
What is the InChIKey of [4-[(E)-[4-oxo-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenyl] N-(4-bromophenyl)carbamate?
The InChIKey is UNECELRMGASBPQ-XDHOZWIPSA-N. The full InChI is InChI=1S/C22H19BrN2O4S2/c23-15-5-7-16(8-6-15)24-21(27)29-17-9-3-14(4-10-17)12-19-20(26)25(22(30)31-19)13-18-2-1-11-28-18/h3-10,12,18H,1-2,11,13H2,(H,24,27)/b19-12+.
What are the key properties of [4-[(E)-[4-oxo-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenyl] N-(4-bromophenyl)carbamate?
[4-[(E)-[4-oxo-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenyl] N-(4-bromophenyl)carbamate has a molecular weight of 519.44 g/mol, XLogP of 5.44, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-[4-oxo-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenyl] N-(4-bromophenyl)carbamate is sourced from PubChem (CID 17201855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).