(2E,5Z)-2-(1,3-dimethyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)-5-(3-methyl-1,3-benzothiazol-2-ylidene)-3-prop-2-enyl-1,3-thiazolidin-4-one

C19H18N4O2S3 — CID 3093959

About (2E,5Z)-2-(1,3-dimethyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)-5-(3-methyl-1,3-benzothiazol-2-ylidene)-3-prop-2-enyl-1,3-thiazolidin-4-one

(2E,5Z)-2-(1,3-dimethyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)-5-(3-methyl-1,3-benzothiazol-2-ylidene)-3-prop-2-enyl-1,3-thiazolidin-4-one (PubChem CID 3093959) has the molecular formula C19H18N4O2S3 and a molecular weight of 430.58 g/mol. Its IUPAC name is (2E,5Z)-2-(1,3-dimethyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)-5-(3-methyl-1,3-benzothiazol-2-ylidene)-3-prop-2-enyl-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (2E,5Z)-2-(1,3-dimethyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)-5-(3-methyl-1,3-benzothiazol-2-ylidene)-3-prop-2-enyl-1,3-thiazolidin-4-one
• PubChem CID: 3093959
• Molecular Formula: C19H18N4O2S3
• Molecular Weight: 430.58 g/mol
• Exact Mass: 430.06
• IUPAC Name: (2E,5Z)-2-(1,3-dimethyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)-5-(3-methyl-1,3-benzothiazol-2-ylidene)-3-prop-2-enyl-1,3-thiazolidin-4-one
• SMILES: C=CCn1c(=O)/c(=C2/Sc3ccccc3N2C)s/c1=C1\C(=O)N(C)C(=S)N1C
• InChI: InChI=1S/C19H18N4O2S3/c1-5-10-23-16(25)14(18-20(2)11-8-6-7-9-12(11)27-18)28-17(23)13-15(24)22(4)19(26)21(13)3/h5-9H,1,10H2,2-4H3/b17-13+,18-14-
• InChIKey: MIXSZRNFQGOHBD-XINBEAJESA-N
• XLogP: 1.20
• TPSA: 48.79 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 2
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	430.58
LogP ≤ 5	1.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2E,5Z)-2-(1,3-dimethyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)-5-(3-methyl-1,3-benzothiazol-2-ylidene)-3-prop-2-enyl-1,3-thiazolidin-4-one?

The IUPAC name of (2E,5Z)-2-(1,3-dimethyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)-5-(3-methyl-1,3-benzothiazol-2-ylidene)-3-prop-2-enyl-1,3-thiazolidin-4-one (CID 3093959) is (2E,5Z)-2-(1,3-dimethyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)-5-(3-methyl-1,3-benzothiazol-2-ylidene)-3-prop-2-enyl-1,3-thiazolidin-4-one.

What is the SMILES notation for (2E,5Z)-2-(1,3-dimethyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)-5-(3-methyl-1,3-benzothiazol-2-ylidene)-3-prop-2-enyl-1,3-thiazolidin-4-one?

The canonical SMILES for (2E,5Z)-2-(1,3-dimethyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)-5-(3-methyl-1,3-benzothiazol-2-ylidene)-3-prop-2-enyl-1,3-thiazolidin-4-one is C=CCn1c(=O)/c(=C2/Sc3ccccc3N2C)s/c1=C1\C(=O)N(C)C(=S)N1C.

What is the InChIKey of (2E,5Z)-2-(1,3-dimethyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)-5-(3-methyl-1,3-benzothiazol-2-ylidene)-3-prop-2-enyl-1,3-thiazolidin-4-one?

The InChIKey is MIXSZRNFQGOHBD-XINBEAJESA-N. The full InChI is InChI=1S/C19H18N4O2S3/c1-5-10-23-16(25)14(18-20(2)11-8-6-7-9-12(11)27-18)28-17(23)13-15(24)22(4)19(26)21(13)3/h5-9H,1,10H2,2-4H3/b17-13+,18-14-.

What are the key properties of (2E,5Z)-2-(1,3-dimethyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)-5-(3-methyl-1,3-benzothiazol-2-ylidene)-3-prop-2-enyl-1,3-thiazolidin-4-one?

(2E,5Z)-2-(1,3-dimethyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)-5-(3-methyl-1,3-benzothiazol-2-ylidene)-3-prop-2-enyl-1,3-thiazolidin-4-one has a molecular weight of 430.58 g/mol, XLogP of 1.20, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2E,5Z)-2-(1,3-dimethyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)-5-(3-methyl-1,3-benzothiazol-2-ylidene)-3-prop-2-enyl-1,3-thiazolidin-4-one is sourced from PubChem (CID 3093959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).