N-[(5Z)-5-[[1-[(2-cyanophenyl)methyl]-2-methylindol-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]adamantane-1-carboxamide

C32H30N4O2S2 — CID 126340207

IUPACN-[(5Z)-5-[[1-[(2-cyanophenyl)methyl]-2-methylindol-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]adamantane-1-carboxamide
SMILESCc1c(/C=C2\SC(=S)N(NC(=O)C34CC5CC(CC(C5)C3)C4)C2=O)c2ccccc2n1Cc1ccccc1C#N
InChIInChI=1S/C32H30N4O2S2/c1-19-26(25-8-4-5-9-27(25)35(19)18-24-7-3-2-6-23(24)17-33)13-28-29(37)36(31(39)40-28)34-30(38)32-14-20-10-21(15-32)12-22(11-20)16-32/h2-9,13,20-22H,10-12,14-16,18H2,1H3,(H,34,38)/b28-13-
InChIKeySWZQLHYYLZQTLX-QDTIIGTASA-N
MW566.75 g/mol
LogP6.32
Rot. Bonds5

About N-[(5Z)-5-[[1-[(2-cyanophenyl)methyl]-2-methylindol-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]adamantane-1-carboxamide

N-[(5Z)-5-[[1-[(2-cyanophenyl)methyl]-2-methylindol-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]adamantane-1-carboxamide (PubChem CID 126340207) has the molecular formula C32H30N4O2S2 and a molecular weight of 566.75 g/mol. Its IUPAC name is N-[(5Z)-5-[[1-[(2-cyanophenyl)methyl]-2-methylindol-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]adamantane-1-carboxamide.

Molecular Properties

Compound NameN-[(5Z)-5-[[1-[(2-cyanophenyl)methyl]-2-methylindol-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]adamantane-1-carboxamide
PubChem CID126340207
Molecular FormulaC32H30N4O2S2
Molecular Weight566.75 g/mol
Exact Mass566.18
IUPAC NameN-[(5Z)-5-[[1-[(2-cyanophenyl)methyl]-2-methylindol-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]adamantane-1-carboxamide
SMILESCc1c(/C=C2\SC(=S)N(NC(=O)C34CC5CC(CC(C5)C3)C4)C2=O)c2ccccc2n1Cc1ccccc1C#N
InChIInChI=1S/C32H30N4O2S2/c1-19-26(25-8-4-5-9-27(25)35(19)18-24-7-3-2-6-23(24)17-33)13-28-29(37)36(31(39)40-28)34-30(38)32-14-20-10-21(15-32)12-22(11-20)16-32/h2-9,13,20-22H,10-12,14-16,18H2,1H3,(H,34,38)/b28-13-
InChIKeySWZQLHYYLZQTLX-QDTIIGTASA-N
XLogP6.32
TPSA78.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.75
LogP ≤ 56.32
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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Frequently Asked Questions

What is the IUPAC name of N-[(5Z)-5-[[1-[(2-cyanophenyl)methyl]-2-methylindol-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]adamantane-1-carboxamide?
The IUPAC name of N-[(5Z)-5-[[1-[(2-cyanophenyl)methyl]-2-methylindol-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]adamantane-1-carboxamide (CID 126340207) is N-[(5Z)-5-[[1-[(2-cyanophenyl)methyl]-2-methylindol-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]adamantane-1-carboxamide.
What is the SMILES notation for N-[(5Z)-5-[[1-[(2-cyanophenyl)methyl]-2-methylindol-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]adamantane-1-carboxamide?
The canonical SMILES for N-[(5Z)-5-[[1-[(2-cyanophenyl)methyl]-2-methylindol-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]adamantane-1-carboxamide is Cc1c(/C=C2\SC(=S)N(NC(=O)C34CC5CC(CC(C5)C3)C4)C2=O)c2ccccc2n1Cc1ccccc1C#N.
What is the InChIKey of N-[(5Z)-5-[[1-[(2-cyanophenyl)methyl]-2-methylindol-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]adamantane-1-carboxamide?
The InChIKey is SWZQLHYYLZQTLX-QDTIIGTASA-N. The full InChI is InChI=1S/C32H30N4O2S2/c1-19-26(25-8-4-5-9-27(25)35(19)18-24-7-3-2-6-23(24)17-33)13-28-29(37)36(31(39)40-28)34-30(38)32-14-20-10-21(15-32)12-22(11-20)16-32/h2-9,13,20-22H,10-12,14-16,18H2,1H3,(H,34,38)/b28-13-.
What are the key properties of N-[(5Z)-5-[[1-[(2-cyanophenyl)methyl]-2-methylindol-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]adamantane-1-carboxamide?
N-[(5Z)-5-[[1-[(2-cyanophenyl)methyl]-2-methylindol-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]adamantane-1-carboxamide has a molecular weight of 566.75 g/mol, XLogP of 6.32, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5Z)-5-[[1-[(2-cyanophenyl)methyl]-2-methylindol-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]adamantane-1-carboxamide is sourced from PubChem (CID 126340207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).