(5Z)-5-(5-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-2-[(2-methyl-1,3-benzothiazol-6-yl)imino]-3-(3-methylphenyl)-1,3-thiazolidin-4-one

C26H19ClN4OS3 — CID 6050014

About (5Z)-5-(5-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-2-[(2-methyl-1,3-benzothiazol-6-yl)imino]-3-(3-methylphenyl)-1,3-thiazolidin-4-one

(5Z)-5-(5-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-2-[(2-methyl-1,3-benzothiazol-6-yl)imino]-3-(3-methylphenyl)-1,3-thiazolidin-4-one (PubChem CID 6050014) has the molecular formula C26H19ClN4OS3 and a molecular weight of 535.12 g/mol. Its IUPAC name is (5Z)-5-(5-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-2-[(2-methyl-1,3-benzothiazol-6-yl)imino]-3-(3-methylphenyl)-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-5-(5-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-2-[(2-methyl-1,3-benzothiazol-6-yl)imino]-3-(3-methylphenyl)-1,3-thiazolidin-4-one
• PubChem CID: 6050014
• Molecular Formula: C26H19ClN4OS3
• Molecular Weight: 535.12 g/mol
• Exact Mass: 534.04
• IUPAC Name: (5Z)-5-(5-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-2-[(2-methyl-1,3-benzothiazol-6-yl)imino]-3-(3-methylphenyl)-1,3-thiazolidin-4-one
• SMILES: Cc1cccc(N2C(=O)/C(=C3/Sc4ccc(Cl)cc4N3C)S/C2=N\c2ccc3nc(C)sc3c2)c1
• InChI: InChI=1S/C26H19ClN4OS3/c1-14-5-4-6-18(11-14)31-24(32)23(25-30(3)20-12-16(27)7-10-21(20)34-25)35-26(31)29-17-8-9-19-22(13-17)33-15(2)28-19/h4-13H,1-3H3/b25-23-,29-26-
• InChIKey: YIZAZZBRBWCRMC-YXDHUCFLSA-N
• XLogP: 7.75
• TPSA: 48.80 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 2
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.12
LogP ≤ 5	7.75
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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 (5Z)-5-(5-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-2-[(2-methyl-1,3-benzothiazol-6-yl)imino]-3-(3-methylphenyl)-1,3-thiazolidin-4-one?

The IUPAC name of (5Z)-5-(5-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-2-[(2-methyl-1,3-benzothiazol-6-yl)imino]-3-(3-methylphenyl)-1,3-thiazolidin-4-one (CID 6050014) is (5Z)-5-(5-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-2-[(2-methyl-1,3-benzothiazol-6-yl)imino]-3-(3-methylphenyl)-1,3-thiazolidin-4-one.

What is the SMILES notation for (5Z)-5-(5-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-2-[(2-methyl-1,3-benzothiazol-6-yl)imino]-3-(3-methylphenyl)-1,3-thiazolidin-4-one?

The canonical SMILES for (5Z)-5-(5-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-2-[(2-methyl-1,3-benzothiazol-6-yl)imino]-3-(3-methylphenyl)-1,3-thiazolidin-4-one is Cc1cccc(N2C(=O)/C(=C3/Sc4ccc(Cl)cc4N3C)S/C2=N\c2ccc3nc(C)sc3c2)c1.

What is the InChIKey of (5Z)-5-(5-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-2-[(2-methyl-1,3-benzothiazol-6-yl)imino]-3-(3-methylphenyl)-1,3-thiazolidin-4-one?

The InChIKey is YIZAZZBRBWCRMC-YXDHUCFLSA-N. The full InChI is InChI=1S/C26H19ClN4OS3/c1-14-5-4-6-18(11-14)31-24(32)23(25-30(3)20-12-16(27)7-10-21(20)34-25)35-26(31)29-17-8-9-19-22(13-17)33-15(2)28-19/h4-13H,1-3H3/b25-23-,29-26-.

What are the key properties of (5Z)-5-(5-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-2-[(2-methyl-1,3-benzothiazol-6-yl)imino]-3-(3-methylphenyl)-1,3-thiazolidin-4-one?

(5Z)-5-(5-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-2-[(2-methyl-1,3-benzothiazol-6-yl)imino]-3-(3-methylphenyl)-1,3-thiazolidin-4-one has a molecular weight of 535.12 g/mol, XLogP of 7.75, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-(5-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-2-[(2-methyl-1,3-benzothiazol-6-yl)imino]-3-(3-methylphenyl)-1,3-thiazolidin-4-one is sourced from PubChem (CID 6050014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).