N-[(5E)-5-[(2-methoxy-5-nitrophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]adamantane-1-carboxamide

C22H23N3O5S2 — CID 124555558

IUPACN-[(5E)-5-[(2-methoxy-5-nitrophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]adamantane-1-carboxamide
SMILESCOc1ccc([N+](=O)[O-])cc1/C=C1/SC(=S)N(NC(=O)C23CC4CC(CC(C4)C2)C3)C1=O
InChIInChI=1S/C22H23N3O5S2/c1-30-17-3-2-16(25(28)29)7-15(17)8-18-19(26)24(21(31)32-18)23-20(27)22-9-12-4-13(10-22)6-14(5-12)11-22/h2-3,7-8,12-14H,4-6,9-11H2,1H3,(H,23,27)/b18-8+
InChIKeyCYADMKPUMSIKGD-QGMBQPNBSA-N
MW473.58 g/mol
LogP4.05
Rot. Bonds5

About N-[(5E)-5-[(2-methoxy-5-nitrophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]adamantane-1-carboxamide

N-[(5E)-5-[(2-methoxy-5-nitrophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]adamantane-1-carboxamide (PubChem CID 124555558) has the molecular formula C22H23N3O5S2 and a molecular weight of 473.58 g/mol. Its IUPAC name is N-[(5E)-5-[(2-methoxy-5-nitrophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]adamantane-1-carboxamide.

Molecular Properties

Compound NameN-[(5E)-5-[(2-methoxy-5-nitrophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]adamantane-1-carboxamide
PubChem CID124555558
Molecular FormulaC22H23N3O5S2
Molecular Weight473.58 g/mol
Exact Mass473.11
IUPAC NameN-[(5E)-5-[(2-methoxy-5-nitrophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]adamantane-1-carboxamide
SMILESCOc1ccc([N+](=O)[O-])cc1/C=C1/SC(=S)N(NC(=O)C23CC4CC(CC(C4)C2)C3)C1=O
InChIInChI=1S/C22H23N3O5S2/c1-30-17-3-2-16(25(28)29)7-15(17)8-18-19(26)24(21(31)32-18)23-20(27)22-9-12-4-13(10-22)6-14(5-12)11-22/h2-3,7-8,12-14H,4-6,9-11H2,1H3,(H,23,27)/b18-8+
InChIKeyCYADMKPUMSIKGD-QGMBQPNBSA-N
XLogP4.05
TPSA101.78 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.58
LogP ≤ 54.05
H-Bond Donors ≤ 51
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': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-[(5E)-5-[[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]adamantane-1-carboxamide
CID 126156341
N-[(5E)-5-[(5-methoxy-2-nitro-4-phenylmethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]adamantane-1-carboxamide
CID 126204449
N-[(5Z)-5-[(3-iodo-4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]adamantane-1-carboxamide
CID 126348139
N-[(5Z)-5-[[4-(difluoromethoxy)-3-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]adamantane-1-carboxamide
CID 126364795
N-[(5Z)-5-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]adamantane-1-carboxamide
CID 126353905
N-[(5E)-5-[[5-(2-bromo-4-nitrophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]adamantane-1-carboxamide
CID 126147898
3-cyclohexyl-5-[(2-methoxy-5-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2861101
N-[(5E)-5-[[3-methoxy-4-(pyridin-4-ylmethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]adamantane-1-carboxamide
CID 126152360
N-[(5E)-5-[[3-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]adamantane-1-carboxamide
CID 126145547
N-[(5E)-5-[(4-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]adamantane-1-carboxamide
CID 124555566
(5Z)-5-[(2-methoxy-5-nitrophenyl)methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1205634
N-[(5E)-5-[(3-bromophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]adamantane-1-carboxamide
CID 124555593

Frequently Asked Questions

What is the IUPAC name of N-[(5E)-5-[(2-methoxy-5-nitrophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]adamantane-1-carboxamide?
The IUPAC name of N-[(5E)-5-[(2-methoxy-5-nitrophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]adamantane-1-carboxamide (CID 124555558) is N-[(5E)-5-[(2-methoxy-5-nitrophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]adamantane-1-carboxamide.
What is the SMILES notation for N-[(5E)-5-[(2-methoxy-5-nitrophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]adamantane-1-carboxamide?
The canonical SMILES for N-[(5E)-5-[(2-methoxy-5-nitrophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]adamantane-1-carboxamide is COc1ccc([N+](=O)[O-])cc1/C=C1/SC(=S)N(NC(=O)C23CC4CC(CC(C4)C2)C3)C1=O.
What is the InChIKey of N-[(5E)-5-[(2-methoxy-5-nitrophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]adamantane-1-carboxamide?
The InChIKey is CYADMKPUMSIKGD-QGMBQPNBSA-N. The full InChI is InChI=1S/C22H23N3O5S2/c1-30-17-3-2-16(25(28)29)7-15(17)8-18-19(26)24(21(31)32-18)23-20(27)22-9-12-4-13(10-22)6-14(5-12)11-22/h2-3,7-8,12-14H,4-6,9-11H2,1H3,(H,23,27)/b18-8+.
What are the key properties of N-[(5E)-5-[(2-methoxy-5-nitrophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]adamantane-1-carboxamide?
N-[(5E)-5-[(2-methoxy-5-nitrophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]adamantane-1-carboxamide has a molecular weight of 473.58 g/mol, XLogP of 4.05, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5E)-5-[(2-methoxy-5-nitrophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]adamantane-1-carboxamide is sourced from PubChem (CID 124555558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).