(2E,5E)-3-cyclohexyl-2-[(5-methyl-1,3,4-thiadiazol-2-yl)imino]-5-(1H-pyrrol-2-ylmethylidene)-1,3-thiazolidin-4-one

C17H19N5OS2 — CID 18846165

IUPAC(2E,5E)-3-cyclohexyl-2-[(5-methyl-1,3,4-thiadiazol-2-yl)imino]-5-(1H-pyrrol-2-ylmethylidene)-1,3-thiazolidin-4-one
SMILESCc1nnc(/N=C2/S/C(=C/c3ccc[nH]3)C(=O)N2C2CCCCC2)s1
InChIInChI=1S/C17H19N5OS2/c1-11-20-21-16(24-11)19-17-22(13-7-3-2-4-8-13)15(23)14(25-17)10-12-6-5-9-18-12/h5-6,9-10,13,18H,2-4,7-8H2,1H3/b14-10+,19-17+
InChIKeyDUGXFARGSYXFFS-KOJZBUGZSA-N
MW373.51 g/mol
LogP4.11
Rot. Bonds3

About (2E,5E)-3-cyclohexyl-2-[(5-methyl-1,3,4-thiadiazol-2-yl)imino]-5-(1H-pyrrol-2-ylmethylidene)-1,3-thiazolidin-4-one

(2E,5E)-3-cyclohexyl-2-[(5-methyl-1,3,4-thiadiazol-2-yl)imino]-5-(1H-pyrrol-2-ylmethylidene)-1,3-thiazolidin-4-one (PubChem CID 18846165) has the molecular formula C17H19N5OS2 and a molecular weight of 373.51 g/mol. Its IUPAC name is (2E,5E)-3-cyclohexyl-2-[(5-methyl-1,3,4-thiadiazol-2-yl)imino]-5-(1H-pyrrol-2-ylmethylidene)-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(2E,5E)-3-cyclohexyl-2-[(5-methyl-1,3,4-thiadiazol-2-yl)imino]-5-(1H-pyrrol-2-ylmethylidene)-1,3-thiazolidin-4-one
PubChem CID18846165
Molecular FormulaC17H19N5OS2
Molecular Weight373.51 g/mol
Exact Mass373.10
IUPAC Name(2E,5E)-3-cyclohexyl-2-[(5-methyl-1,3,4-thiadiazol-2-yl)imino]-5-(1H-pyrrol-2-ylmethylidene)-1,3-thiazolidin-4-one
SMILESCc1nnc(/N=C2/S/C(=C/c3ccc[nH]3)C(=O)N2C2CCCCC2)s1
InChIInChI=1S/C17H19N5OS2/c1-11-20-21-16(24-11)19-17-22(13-7-3-2-4-8-13)15(23)14(25-17)10-12-6-5-9-18-12/h5-6,9-10,13,18H,2-4,7-8H2,1H3/b14-10+,19-17+
InChIKeyDUGXFARGSYXFFS-KOJZBUGZSA-N
XLogP4.11
TPSA74.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.51
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2E,5E)-3-cyclohexyl-2-[(5-methyl-1,3,4-thiadiazol-2-yl)imino]-5-(1H-pyrrol-2-ylmethylidene)-1,3-thiazolidin-4-one?
The IUPAC name of (2E,5E)-3-cyclohexyl-2-[(5-methyl-1,3,4-thiadiazol-2-yl)imino]-5-(1H-pyrrol-2-ylmethylidene)-1,3-thiazolidin-4-one (CID 18846165) is (2E,5E)-3-cyclohexyl-2-[(5-methyl-1,3,4-thiadiazol-2-yl)imino]-5-(1H-pyrrol-2-ylmethylidene)-1,3-thiazolidin-4-one.
What is the SMILES notation for (2E,5E)-3-cyclohexyl-2-[(5-methyl-1,3,4-thiadiazol-2-yl)imino]-5-(1H-pyrrol-2-ylmethylidene)-1,3-thiazolidin-4-one?
The canonical SMILES for (2E,5E)-3-cyclohexyl-2-[(5-methyl-1,3,4-thiadiazol-2-yl)imino]-5-(1H-pyrrol-2-ylmethylidene)-1,3-thiazolidin-4-one is Cc1nnc(/N=C2/S/C(=C/c3ccc[nH]3)C(=O)N2C2CCCCC2)s1.
What is the InChIKey of (2E,5E)-3-cyclohexyl-2-[(5-methyl-1,3,4-thiadiazol-2-yl)imino]-5-(1H-pyrrol-2-ylmethylidene)-1,3-thiazolidin-4-one?
The InChIKey is DUGXFARGSYXFFS-KOJZBUGZSA-N. The full InChI is InChI=1S/C17H19N5OS2/c1-11-20-21-16(24-11)19-17-22(13-7-3-2-4-8-13)15(23)14(25-17)10-12-6-5-9-18-12/h5-6,9-10,13,18H,2-4,7-8H2,1H3/b14-10+,19-17+.
What are the key properties of (2E,5E)-3-cyclohexyl-2-[(5-methyl-1,3,4-thiadiazol-2-yl)imino]-5-(1H-pyrrol-2-ylmethylidene)-1,3-thiazolidin-4-one?
(2E,5E)-3-cyclohexyl-2-[(5-methyl-1,3,4-thiadiazol-2-yl)imino]-5-(1H-pyrrol-2-ylmethylidene)-1,3-thiazolidin-4-one has a molecular weight of 373.51 g/mol, XLogP of 4.11, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,5E)-3-cyclohexyl-2-[(5-methyl-1,3,4-thiadiazol-2-yl)imino]-5-(1H-pyrrol-2-ylmethylidene)-1,3-thiazolidin-4-one is sourced from PubChem (CID 18846165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).