2-(1-cyclohexyl-3-methyl-5-oxopyrazol-4-ylidene)-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-3-prop-2-enyl-1,3-thiazolidin-4-one

C25H28N4O3S2 — CID 3730912

IUPAC2-(1-cyclohexyl-3-methyl-5-oxopyrazol-4-ylidene)-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-3-prop-2-enyl-1,3-thiazolidin-4-one
SMILESC=CCn1c(=C2C(=O)N(C3CCCCC3)N=C2C)sc(=C2Sc3ccc(OC)cc3N2C)c1=O
InChIInChI=1S/C25H28N4O3S2/c1-5-13-28-23(31)21(25-27(3)18-14-17(32-4)11-12-19(18)33-25)34-24(28)20-15(2)26-29(22(20)30)16-9-7-6-8-10-16/h5,11-12,14,16H,1,6-10,13H2,2-4H3
InChIKeyICCVOWWVCUWLPL-UHFFFAOYSA-N
MW496.66 g/mol
LogP3.11
Rot. Bonds4

About 2-(1-cyclohexyl-3-methyl-5-oxopyrazol-4-ylidene)-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-3-prop-2-enyl-1,3-thiazolidin-4-one

2-(1-cyclohexyl-3-methyl-5-oxopyrazol-4-ylidene)-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-3-prop-2-enyl-1,3-thiazolidin-4-one (PubChem CID 3730912) has the molecular formula C25H28N4O3S2 and a molecular weight of 496.66 g/mol. Its IUPAC name is 2-(1-cyclohexyl-3-methyl-5-oxopyrazol-4-ylidene)-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-3-prop-2-enyl-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name2-(1-cyclohexyl-3-methyl-5-oxopyrazol-4-ylidene)-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-3-prop-2-enyl-1,3-thiazolidin-4-one
PubChem CID3730912
Molecular FormulaC25H28N4O3S2
Molecular Weight496.66 g/mol
Exact Mass496.16
IUPAC Name2-(1-cyclohexyl-3-methyl-5-oxopyrazol-4-ylidene)-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-3-prop-2-enyl-1,3-thiazolidin-4-one
SMILESC=CCn1c(=C2C(=O)N(C3CCCCC3)N=C2C)sc(=C2Sc3ccc(OC)cc3N2C)c1=O
InChIInChI=1S/C25H28N4O3S2/c1-5-13-28-23(31)21(25-27(3)18-14-17(32-4)11-12-19(18)33-25)34-24(28)20-15(2)26-29(22(20)30)16-9-7-6-8-10-16/h5,11-12,14,16H,1,6-10,13H2,2-4H3
InChIKeyICCVOWWVCUWLPL-UHFFFAOYSA-N
XLogP3.11
TPSA67.14 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.66
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_A(201)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(1-cyclohexyl-3-methyl-5-oxopyrazol-4-ylidene)-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-3-prop-2-enyl-1,3-thiazolidin-4-one?
The IUPAC name of 2-(1-cyclohexyl-3-methyl-5-oxopyrazol-4-ylidene)-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-3-prop-2-enyl-1,3-thiazolidin-4-one (CID 3730912) is 2-(1-cyclohexyl-3-methyl-5-oxopyrazol-4-ylidene)-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-3-prop-2-enyl-1,3-thiazolidin-4-one.
What is the SMILES notation for 2-(1-cyclohexyl-3-methyl-5-oxopyrazol-4-ylidene)-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-3-prop-2-enyl-1,3-thiazolidin-4-one?
The canonical SMILES for 2-(1-cyclohexyl-3-methyl-5-oxopyrazol-4-ylidene)-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-3-prop-2-enyl-1,3-thiazolidin-4-one is C=CCn1c(=C2C(=O)N(C3CCCCC3)N=C2C)sc(=C2Sc3ccc(OC)cc3N2C)c1=O.
What is the InChIKey of 2-(1-cyclohexyl-3-methyl-5-oxopyrazol-4-ylidene)-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-3-prop-2-enyl-1,3-thiazolidin-4-one?
The InChIKey is ICCVOWWVCUWLPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O3S2/c1-5-13-28-23(31)21(25-27(3)18-14-17(32-4)11-12-19(18)33-25)34-24(28)20-15(2)26-29(22(20)30)16-9-7-6-8-10-16/h5,11-12,14,16H,1,6-10,13H2,2-4H3.
What are the key properties of 2-(1-cyclohexyl-3-methyl-5-oxopyrazol-4-ylidene)-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-3-prop-2-enyl-1,3-thiazolidin-4-one?
2-(1-cyclohexyl-3-methyl-5-oxopyrazol-4-ylidene)-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-3-prop-2-enyl-1,3-thiazolidin-4-one has a molecular weight of 496.66 g/mol, XLogP of 3.11, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-cyclohexyl-3-methyl-5-oxopyrazol-4-ylidene)-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-3-prop-2-enyl-1,3-thiazolidin-4-one is sourced from PubChem (CID 3730912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).