(2E,5Z)-5-(5-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-3-ethyl-2-[(5-methyl-1,3,4-thiadiazol-2-yl)imino]-1,3-thiazolidin-4-one

C16H14ClN5OS3 — CID 6089866

About (2E,5Z)-5-(5-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-3-ethyl-2-[(5-methyl-1,3,4-thiadiazol-2-yl)imino]-1,3-thiazolidin-4-one

(2E,5Z)-5-(5-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-3-ethyl-2-[(5-methyl-1,3,4-thiadiazol-2-yl)imino]-1,3-thiazolidin-4-one (PubChem CID 6089866) has the molecular formula C16H14ClN5OS3 and a molecular weight of 423.98 g/mol. Its IUPAC name is (2E,5Z)-5-(5-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-3-ethyl-2-[(5-methyl-1,3,4-thiadiazol-2-yl)imino]-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (2E,5Z)-5-(5-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-3-ethyl-2-[(5-methyl-1,3,4-thiadiazol-2-yl)imino]-1,3-thiazolidin-4-one
• PubChem CID: 6089866
• Molecular Formula: C16H14ClN5OS3
• Molecular Weight: 423.98 g/mol
• Exact Mass: 423.00
• IUPAC Name: (2E,5Z)-5-(5-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-3-ethyl-2-[(5-methyl-1,3,4-thiadiazol-2-yl)imino]-1,3-thiazolidin-4-one
• SMILES: CCN1C(=O)/C(=C2/Sc3ccc(Cl)cc3N2C)S/C1=N/c1nnc(C)s1
• InChI: InChI=1S/C16H14ClN5OS3/c1-4-22-13(23)12(26-16(22)18-15-20-19-8(2)24-15)14-21(3)10-7-9(17)5-6-11(10)25-14/h5-7H,4H2,1-3H3/b14-12-,18-16+
• InChIKey: XVWIDTXYFKWWQT-WRKNTWFWSA-N
• XLogP: 4.49
• TPSA: 61.69 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 2
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	423.98
LogP ≤ 5	4.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2E,5Z)-5-(5-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-3-ethyl-2-[(5-methyl-1,3,4-thiadiazol-2-yl)imino]-1,3-thiazolidin-4-one?

The IUPAC name of (2E,5Z)-5-(5-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-3-ethyl-2-[(5-methyl-1,3,4-thiadiazol-2-yl)imino]-1,3-thiazolidin-4-one (CID 6089866) is (2E,5Z)-5-(5-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-3-ethyl-2-[(5-methyl-1,3,4-thiadiazol-2-yl)imino]-1,3-thiazolidin-4-one.

What is the SMILES notation for (2E,5Z)-5-(5-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-3-ethyl-2-[(5-methyl-1,3,4-thiadiazol-2-yl)imino]-1,3-thiazolidin-4-one?

The canonical SMILES for (2E,5Z)-5-(5-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-3-ethyl-2-[(5-methyl-1,3,4-thiadiazol-2-yl)imino]-1,3-thiazolidin-4-one is CCN1C(=O)/C(=C2/Sc3ccc(Cl)cc3N2C)S/C1=N/c1nnc(C)s1.

What is the InChIKey of (2E,5Z)-5-(5-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-3-ethyl-2-[(5-methyl-1,3,4-thiadiazol-2-yl)imino]-1,3-thiazolidin-4-one?

The InChIKey is XVWIDTXYFKWWQT-WRKNTWFWSA-N. The full InChI is InChI=1S/C16H14ClN5OS3/c1-4-22-13(23)12(26-16(22)18-15-20-19-8(2)24-15)14-21(3)10-7-9(17)5-6-11(10)25-14/h5-7H,4H2,1-3H3/b14-12-,18-16+.

What are the key properties of (2E,5Z)-5-(5-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-3-ethyl-2-[(5-methyl-1,3,4-thiadiazol-2-yl)imino]-1,3-thiazolidin-4-one?

(2E,5Z)-5-(5-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-3-ethyl-2-[(5-methyl-1,3,4-thiadiazol-2-yl)imino]-1,3-thiazolidin-4-one has a molecular weight of 423.98 g/mol, XLogP of 4.49, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2E,5Z)-5-(5-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-3-ethyl-2-[(5-methyl-1,3,4-thiadiazol-2-yl)imino]-1,3-thiazolidin-4-one is sourced from PubChem (CID 6089866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).