(4E)-3-cyclohexyl-4-(3-cyclohexyl-2-cyclohexylimino-5-oxo-1,3-thiazolidin-4-ylidene)-2-cyclohexylimino-1,3-thiazolidin-5-one

C30H44N4O2S2 — CID 3003990

IUPAC(4E)-3-cyclohexyl-4-(3-cyclohexyl-2-cyclohexylimino-5-oxo-1,3-thiazolidin-4-ylidene)-2-cyclohexylimino-1,3-thiazolidin-5-one
SMILESO=C1S/C(=N\C2CCCCC2)N(C2CCCCC2)/C1=C1\C(=O)S/C(=N\C2CCCCC2)N1C1CCCCC1
InChIInChI=1S/C30H44N4O2S2/c35-27-25(33(23-17-9-3-10-18-23)29(37-27)31-21-13-5-1-6-14-21)26-28(36)38-30(32-22-15-7-2-8-16-22)34(26)24-19-11-4-12-20-24/h21-24H,1-20H2/b26-25+,31-29-,32-30-
InChIKeyCTTJOODRQAQKSE-RGCBFNRSSA-N
MW556.84 g/mol
LogP7.39
Rot. Bonds4

About (4E)-3-cyclohexyl-4-(3-cyclohexyl-2-cyclohexylimino-5-oxo-1,3-thiazolidin-4-ylidene)-2-cyclohexylimino-1,3-thiazolidin-5-one

(4E)-3-cyclohexyl-4-(3-cyclohexyl-2-cyclohexylimino-5-oxo-1,3-thiazolidin-4-ylidene)-2-cyclohexylimino-1,3-thiazolidin-5-one (PubChem CID 3003990) has the molecular formula C30H44N4O2S2 and a molecular weight of 556.84 g/mol. Its IUPAC name is (4E)-3-cyclohexyl-4-(3-cyclohexyl-2-cyclohexylimino-5-oxo-1,3-thiazolidin-4-ylidene)-2-cyclohexylimino-1,3-thiazolidin-5-one.

Molecular Properties

Compound Name(4E)-3-cyclohexyl-4-(3-cyclohexyl-2-cyclohexylimino-5-oxo-1,3-thiazolidin-4-ylidene)-2-cyclohexylimino-1,3-thiazolidin-5-one
PubChem CID3003990
Molecular FormulaC30H44N4O2S2
Molecular Weight556.84 g/mol
Exact Mass556.29
IUPAC Name(4E)-3-cyclohexyl-4-(3-cyclohexyl-2-cyclohexylimino-5-oxo-1,3-thiazolidin-4-ylidene)-2-cyclohexylimino-1,3-thiazolidin-5-one
SMILESO=C1S/C(=N\C2CCCCC2)N(C2CCCCC2)/C1=C1\C(=O)S/C(=N\C2CCCCC2)N1C1CCCCC1
InChIInChI=1S/C30H44N4O2S2/c35-27-25(33(23-17-9-3-10-18-23)29(37-27)31-21-13-5-1-6-14-21)26-28(36)38-30(32-22-15-7-2-8-16-22)34(26)24-19-11-4-12-20-24/h21-24H,1-20H2/b26-25+,31-29-,32-30-
InChIKeyCTTJOODRQAQKSE-RGCBFNRSSA-N
XLogP7.39
TPSA65.34 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.84
LogP ≤ 57.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4E)-3-cyclohexyl-4-(3-cyclohexyl-2-cyclohexylimino-5-oxo-1,3-thiazolidin-4-ylidene)-2-cyclohexylimino-1,3-thiazolidin-5-one?
The IUPAC name of (4E)-3-cyclohexyl-4-(3-cyclohexyl-2-cyclohexylimino-5-oxo-1,3-thiazolidin-4-ylidene)-2-cyclohexylimino-1,3-thiazolidin-5-one (CID 3003990) is (4E)-3-cyclohexyl-4-(3-cyclohexyl-2-cyclohexylimino-5-oxo-1,3-thiazolidin-4-ylidene)-2-cyclohexylimino-1,3-thiazolidin-5-one.
What is the SMILES notation for (4E)-3-cyclohexyl-4-(3-cyclohexyl-2-cyclohexylimino-5-oxo-1,3-thiazolidin-4-ylidene)-2-cyclohexylimino-1,3-thiazolidin-5-one?
The canonical SMILES for (4E)-3-cyclohexyl-4-(3-cyclohexyl-2-cyclohexylimino-5-oxo-1,3-thiazolidin-4-ylidene)-2-cyclohexylimino-1,3-thiazolidin-5-one is O=C1S/C(=N\C2CCCCC2)N(C2CCCCC2)/C1=C1\C(=O)S/C(=N\C2CCCCC2)N1C1CCCCC1.
What is the InChIKey of (4E)-3-cyclohexyl-4-(3-cyclohexyl-2-cyclohexylimino-5-oxo-1,3-thiazolidin-4-ylidene)-2-cyclohexylimino-1,3-thiazolidin-5-one?
The InChIKey is CTTJOODRQAQKSE-RGCBFNRSSA-N. The full InChI is InChI=1S/C30H44N4O2S2/c35-27-25(33(23-17-9-3-10-18-23)29(37-27)31-21-13-5-1-6-14-21)26-28(36)38-30(32-22-15-7-2-8-16-22)34(26)24-19-11-4-12-20-24/h21-24H,1-20H2/b26-25+,31-29-,32-30-.
What are the key properties of (4E)-3-cyclohexyl-4-(3-cyclohexyl-2-cyclohexylimino-5-oxo-1,3-thiazolidin-4-ylidene)-2-cyclohexylimino-1,3-thiazolidin-5-one?
(4E)-3-cyclohexyl-4-(3-cyclohexyl-2-cyclohexylimino-5-oxo-1,3-thiazolidin-4-ylidene)-2-cyclohexylimino-1,3-thiazolidin-5-one has a molecular weight of 556.84 g/mol, XLogP of 7.39, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-3-cyclohexyl-4-(3-cyclohexyl-2-cyclohexylimino-5-oxo-1,3-thiazolidin-4-ylidene)-2-cyclohexylimino-1,3-thiazolidin-5-one is sourced from PubChem (CID 3003990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).