CID 167064191

C46H50N2OS4 — CID 167064191

IUPAC—
SMILESCCN1CS/C(=C\C2=Cc3cc4c(cc3C23CCCCC3)-c2cc3c(cc2C42CCCCC2)C=C(/C=C2\SC(=S)N(CC)C2=O)C32CCCCC2)C1=S
InChIInChI=1S/C46H50N2OS4/c1-3-47-28-52-40(42(47)50)25-32-21-30-23-38-34(27-36(30)45(32)16-10-6-11-17-45)33-26-35-29(22-37(33)46(38)18-12-7-13-19-46)20-31(44(35)14-8-5-9-15-44)24-39-41(49)48(4-2)43(51)53-39/h20-27H,3-19,28H2,1-2H3/b39-24-,40-25-
InChIKeyRINDFWCUIWOMQN-CECRKRGCSA-N
MW775.19 g/mol
LogP12.12
Rot. Bonds4

About CID 167064191

CID 167064191 (PubChem CID 167064191) has the molecular formula C46H50N2OS4 and a molecular weight of 775.19 g/mol.

Molecular Properties

Compound NameCID 167064191
PubChem CID167064191
Molecular FormulaC46H50N2OS4
Molecular Weight775.19 g/mol
Exact Mass774.28
IUPAC Name—
SMILESCCN1CS/C(=C\C2=Cc3cc4c(cc3C23CCCCC3)-c2cc3c(cc2C42CCCCC2)C=C(/C=C2\SC(=S)N(CC)C2=O)C32CCCCC2)C1=S
InChIInChI=1S/C46H50N2OS4/c1-3-47-28-52-40(42(47)50)25-32-21-30-23-38-34(27-36(30)45(32)16-10-6-11-17-45)33-26-35-29(22-37(33)46(38)18-12-7-13-19-46)20-31(44(35)14-8-5-9-15-44)24-39-41(49)48(4-2)43(51)53-39/h20-27H,3-19,28H2,1-2H3/b39-24-,40-25-
InChIKeyRINDFWCUIWOMQN-CECRKRGCSA-N
XLogP12.12
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500775.19
LogP ≤ 512.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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CID 164759013
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CID 164759750
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CID 23428382
3-ethyl-5-[(3-methylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2889628
(5E)-5-[(4-bromothiophen-2-yl)methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 30907053
(5E)-3-ethyl-5-[(2E)-2-(3-ethyl-1,3-thiazolidin-2-ylidene)ethylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 22301063
(5E)-5-[(6-chloro-1,3-benzodioxol-5-yl)methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 5287127
(5Z)-3-ethyl-5-[(3-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6988233
ethane;(5E)-3-ethyl-5-ethylidene-2-sulfanylidene-1,3-thiazolidin-4-one
CID 143798056
3-ethyl-5-[(3-fluoro-4-piperidin-1-ylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3895030
5-[(4-bromophenyl)methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1350429
3-ethyl-5-[(4-ethylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4587575

Frequently Asked Questions

What is the IUPAC name of CID 167064191?
The IUPAC name of CID 167064191 (CID 167064191) is not available.
What is the SMILES notation for CID 167064191?
The canonical SMILES for CID 167064191 is CCN1CS/C(=C\C2=Cc3cc4c(cc3C23CCCCC3)-c2cc3c(cc2C42CCCCC2)C=C(/C=C2\SC(=S)N(CC)C2=O)C32CCCCC2)C1=S.
What is the InChIKey of CID 167064191?
The InChIKey is RINDFWCUIWOMQN-CECRKRGCSA-N. The full InChI is InChI=1S/C46H50N2OS4/c1-3-47-28-52-40(42(47)50)25-32-21-30-23-38-34(27-36(30)45(32)16-10-6-11-17-45)33-26-35-29(22-37(33)46(38)18-12-7-13-19-46)20-31(44(35)14-8-5-9-15-44)24-39-41(49)48(4-2)43(51)53-39/h20-27H,3-19,28H2,1-2H3/b39-24-,40-25-.
What are the key properties of CID 167064191?
CID 167064191 has a molecular weight of 775.19 g/mol, XLogP of 12.12, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 167064191 is sourced from PubChem (CID 167064191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).