2-(1,3-benzothiazol-2-yl)-2-[4-oxo-3-prop-2-enyl-5-[(2,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-2-ylidene]acetonitrile

C25H21N3O4S2 — CID 5008391

IUPAC2-(1,3-benzothiazol-2-yl)-2-[4-oxo-3-prop-2-enyl-5-[(2,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-2-ylidene]acetonitrile
SMILESC=CCn1c(=C(C#N)c2nc3ccccc3s2)sc(=Cc2cc(OC)c(OC)cc2OC)c1=O
InChIInChI=1S/C25H21N3O4S2/c1-5-10-28-24(29)22(12-15-11-19(31-3)20(32-4)13-18(15)30-2)34-25(28)16(14-26)23-27-17-8-6-7-9-21(17)33-23/h5-9,11-13H,1,10H2,2-4H3
InChIKeyZXZXSGDXYAHLLQ-UHFFFAOYSA-N
MW491.59 g/mol
LogP3.28
Rot. Bonds7

About 2-(1,3-benzothiazol-2-yl)-2-[4-oxo-3-prop-2-enyl-5-[(2,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-2-ylidene]acetonitrile

2-(1,3-benzothiazol-2-yl)-2-[4-oxo-3-prop-2-enyl-5-[(2,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-2-ylidene]acetonitrile (PubChem CID 5008391) has the molecular formula C25H21N3O4S2 and a molecular weight of 491.59 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-yl)-2-[4-oxo-3-prop-2-enyl-5-[(2,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-2-ylidene]acetonitrile.

Molecular Properties

Compound Name2-(1,3-benzothiazol-2-yl)-2-[4-oxo-3-prop-2-enyl-5-[(2,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-2-ylidene]acetonitrile
PubChem CID5008391
Molecular FormulaC25H21N3O4S2
Molecular Weight491.59 g/mol
Exact Mass491.10
IUPAC Name2-(1,3-benzothiazol-2-yl)-2-[4-oxo-3-prop-2-enyl-5-[(2,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-2-ylidene]acetonitrile
SMILESC=CCn1c(=C(C#N)c2nc3ccccc3s2)sc(=Cc2cc(OC)c(OC)cc2OC)c1=O
InChIInChI=1S/C25H21N3O4S2/c1-5-10-28-24(29)22(12-15-11-19(31-3)20(32-4)13-18(15)30-2)34-25(28)16(14-26)23-27-17-8-6-7-9-21(17)33-23/h5-9,11-13H,1,10H2,2-4H3
InChIKeyZXZXSGDXYAHLLQ-UHFFFAOYSA-N
XLogP3.28
TPSA86.37 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.59
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-2-yl)-2-[4-oxo-3-prop-2-enyl-5-[(2,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-2-ylidene]acetonitrile?
The IUPAC name of 2-(1,3-benzothiazol-2-yl)-2-[4-oxo-3-prop-2-enyl-5-[(2,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-2-ylidene]acetonitrile (CID 5008391) is 2-(1,3-benzothiazol-2-yl)-2-[4-oxo-3-prop-2-enyl-5-[(2,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-2-ylidene]acetonitrile.
What is the SMILES notation for 2-(1,3-benzothiazol-2-yl)-2-[4-oxo-3-prop-2-enyl-5-[(2,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-2-ylidene]acetonitrile?
The canonical SMILES for 2-(1,3-benzothiazol-2-yl)-2-[4-oxo-3-prop-2-enyl-5-[(2,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-2-ylidene]acetonitrile is C=CCn1c(=C(C#N)c2nc3ccccc3s2)sc(=Cc2cc(OC)c(OC)cc2OC)c1=O.
What is the InChIKey of 2-(1,3-benzothiazol-2-yl)-2-[4-oxo-3-prop-2-enyl-5-[(2,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-2-ylidene]acetonitrile?
The InChIKey is ZXZXSGDXYAHLLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N3O4S2/c1-5-10-28-24(29)22(12-15-11-19(31-3)20(32-4)13-18(15)30-2)34-25(28)16(14-26)23-27-17-8-6-7-9-21(17)33-23/h5-9,11-13H,1,10H2,2-4H3.
What are the key properties of 2-(1,3-benzothiazol-2-yl)-2-[4-oxo-3-prop-2-enyl-5-[(2,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-2-ylidene]acetonitrile?
2-(1,3-benzothiazol-2-yl)-2-[4-oxo-3-prop-2-enyl-5-[(2,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-2-ylidene]acetonitrile has a molecular weight of 491.59 g/mol, XLogP of 3.28, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzothiazol-2-yl)-2-[4-oxo-3-prop-2-enyl-5-[(2,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-2-ylidene]acetonitrile is sourced from PubChem (CID 5008391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).