[2-bromo-6-methoxy-4-[(E)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] adamantane-1-carboxylate

C23H24BrNO4S2 — CID 50871964

IUPAC[2-bromo-6-methoxy-4-[(E)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] adamantane-1-carboxylate
SMILESCOc1cc(/C=C2/SC(=S)N(C)C2=O)cc(Br)c1OC(=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C23H24BrNO4S2/c1-25-20(26)18(31-22(25)30)8-12-6-16(24)19(17(7-12)28-2)29-21(27)23-9-13-3-14(10-23)5-15(4-13)11-23/h6-8,13-15H,3-5,9-11H2,1-2H3/b18-8+
InChIKeyZJYMWTJZJNQVRN-QGMBQPNBSA-N
MW522.49 g/mol
LogP5.41
Rot. Bonds4

About [2-bromo-6-methoxy-4-[(E)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] adamantane-1-carboxylate

[2-bromo-6-methoxy-4-[(E)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] adamantane-1-carboxylate (PubChem CID 50871964) has the molecular formula C23H24BrNO4S2 and a molecular weight of 522.49 g/mol. Its IUPAC name is [2-bromo-6-methoxy-4-[(E)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] adamantane-1-carboxylate.

Molecular Properties

Compound Name[2-bromo-6-methoxy-4-[(E)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] adamantane-1-carboxylate
PubChem CID50871964
Molecular FormulaC23H24BrNO4S2
Molecular Weight522.49 g/mol
Exact Mass521.03
IUPAC Name[2-bromo-6-methoxy-4-[(E)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] adamantane-1-carboxylate
SMILESCOc1cc(/C=C2/SC(=S)N(C)C2=O)cc(Br)c1OC(=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C23H24BrNO4S2/c1-25-20(26)18(31-22(25)30)8-12-6-16(24)19(17(7-12)28-2)29-21(27)23-9-13-3-14(10-23)5-15(4-13)11-23/h6-8,13-15H,3-5,9-11H2,1-2H3/b18-8+
InChIKeyZJYMWTJZJNQVRN-QGMBQPNBSA-N
XLogP5.41
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.49
LogP ≤ 55.41
H-Bond Donors ≤ 50
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': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze [2-bromo-6-methoxy-4-[(E)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] adamantane-1-carboxylate with MolForge

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Related Compounds

[4-[(E)-(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]-2-bromo-6-methoxyphenyl] adamantane-1-carboxylate
CID 23099181
[2-bromo-4-[(4,6-dioxo-1,3-diphenyl-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-6-methoxyphenyl] adamantane-1-carboxylate
CID 50873715
[2-methoxy-4-[(E)-(4-oxo-3-propyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] adamantane-1-carboxylate
CID 126336141
[2-methoxy-4-[(4-oxo-3-phenyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] adamantane-1-carboxylate
CID 2866032
5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1251620
5-[[3-bromo-5-methoxy-4-(3-phenoxypropoxy)phenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2904477
[2-methoxy-4-[(E)-[3-(4-methoxyphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenyl] adamantane-1-carboxylate
CID 6241395
(5Z)-5-[(3-bromo-4,5-diethoxyphenyl)methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126344742
(5E)-5-[[3-bromo-5-methoxy-4-(pyridin-2-ylmethoxy)phenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2189963
2-[2-iodo-6-methoxy-4-[(Z)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetic acid
CID 73253800
N-(1-adamantyl)-3-[4-oxo-2-sulfanylidene-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]propanamide
CID 2886039
5-[(3-bromo-4,5-dimethoxyphenyl)methylidene]-3-(2-methoxyethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2911218

Frequently Asked Questions

What is the IUPAC name of [2-bromo-6-methoxy-4-[(E)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] adamantane-1-carboxylate?
The IUPAC name of [2-bromo-6-methoxy-4-[(E)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] adamantane-1-carboxylate (CID 50871964) is [2-bromo-6-methoxy-4-[(E)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] adamantane-1-carboxylate.
What is the SMILES notation for [2-bromo-6-methoxy-4-[(E)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] adamantane-1-carboxylate?
The canonical SMILES for [2-bromo-6-methoxy-4-[(E)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] adamantane-1-carboxylate is COc1cc(/C=C2/SC(=S)N(C)C2=O)cc(Br)c1OC(=O)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of [2-bromo-6-methoxy-4-[(E)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] adamantane-1-carboxylate?
The InChIKey is ZJYMWTJZJNQVRN-QGMBQPNBSA-N. The full InChI is InChI=1S/C23H24BrNO4S2/c1-25-20(26)18(31-22(25)30)8-12-6-16(24)19(17(7-12)28-2)29-21(27)23-9-13-3-14(10-23)5-15(4-13)11-23/h6-8,13-15H,3-5,9-11H2,1-2H3/b18-8+.
What are the key properties of [2-bromo-6-methoxy-4-[(E)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] adamantane-1-carboxylate?
[2-bromo-6-methoxy-4-[(E)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] adamantane-1-carboxylate has a molecular weight of 522.49 g/mol, XLogP of 5.41, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-bromo-6-methoxy-4-[(E)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] adamantane-1-carboxylate is sourced from PubChem (CID 50871964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).