2,4-dichloro-N-[(2-methylsulfanyl-[1,3]thiazolo[4,5-g][1,3]benzothiazol-7-yl)carbamothioyl]benzamide

C17H10Cl2N4OS4 — CID 90601822

About 2,4-dichloro-N-[(2-methylsulfanyl-[1,3]thiazolo[4,5-g][1,3]benzothiazol-7-yl)carbamothioyl]benzamide

2,4-dichloro-N-[(2-methylsulfanyl-[1,3]thiazolo[4,5-g][1,3]benzothiazol-7-yl)carbamothioyl]benzamide (PubChem CID 90601822) has the molecular formula C17H10Cl2N4OS4 and a molecular weight of 485.47 g/mol. Its IUPAC name is 2,4-dichloro-N-[(2-methylsulfanyl-[1,3]thiazolo[4,5-g][1,3]benzothiazol-7-yl)carbamothioyl]benzamide.

Molecular Properties

• Compound Name: 2,4-dichloro-N-[(2-methylsulfanyl-[1,3]thiazolo[4,5-g][1,3]benzothiazol-7-yl)carbamothioyl]benzamide
• PubChem CID: 90601822
• Molecular Formula: C17H10Cl2N4OS4
• Molecular Weight: 485.47 g/mol
• Exact Mass: 483.91
• IUPAC Name: 2,4-dichloro-N-[(2-methylsulfanyl-[1,3]thiazolo[4,5-g][1,3]benzothiazol-7-yl)carbamothioyl]benzamide
• SMILES: CSc1nc2ccc3nc(NC(=S)NC(=O)c4ccc(Cl)cc4Cl)sc3c2s1
• InChI: InChI=1S/C17H10Cl2N4OS4/c1-26-17-21-11-5-4-10-12(13(11)28-17)27-16(20-10)23-15(25)22-14(24)8-3-2-7(18)6-9(8)19/h2-6H,1H3,(H2,20,22,23,24,25)
• InChIKey: QNWGMUODNCMDQV-UHFFFAOYSA-N
• XLogP: 6.06
• TPSA: 66.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	485.47
LogP ≤ 5	6.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2,4-dichloro-N-[(2-methylsulfanyl-[1,3]thiazolo[4,5-g][1,3]benzothiazol-7-yl)carbamothioyl]benzamide?

The IUPAC name of 2,4-dichloro-N-[(2-methylsulfanyl-[1,3]thiazolo[4,5-g][1,3]benzothiazol-7-yl)carbamothioyl]benzamide (CID 90601822) is 2,4-dichloro-N-[(2-methylsulfanyl-[1,3]thiazolo[4,5-g][1,3]benzothiazol-7-yl)carbamothioyl]benzamide.

What is the SMILES notation for 2,4-dichloro-N-[(2-methylsulfanyl-[1,3]thiazolo[4,5-g][1,3]benzothiazol-7-yl)carbamothioyl]benzamide?

The canonical SMILES for 2,4-dichloro-N-[(2-methylsulfanyl-[1,3]thiazolo[4,5-g][1,3]benzothiazol-7-yl)carbamothioyl]benzamide is CSc1nc2ccc3nc(NC(=S)NC(=O)c4ccc(Cl)cc4Cl)sc3c2s1.

What is the InChIKey of 2,4-dichloro-N-[(2-methylsulfanyl-[1,3]thiazolo[4,5-g][1,3]benzothiazol-7-yl)carbamothioyl]benzamide?

The InChIKey is QNWGMUODNCMDQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10Cl2N4OS4/c1-26-17-21-11-5-4-10-12(13(11)28-17)27-16(20-10)23-15(25)22-14(24)8-3-2-7(18)6-9(8)19/h2-6H,1H3,(H2,20,22,23,24,25).

What are the key properties of 2,4-dichloro-N-[(2-methylsulfanyl-[1,3]thiazolo[4,5-g][1,3]benzothiazol-7-yl)carbamothioyl]benzamide?

2,4-dichloro-N-[(2-methylsulfanyl-[1,3]thiazolo[4,5-g][1,3]benzothiazol-7-yl)carbamothioyl]benzamide has a molecular weight of 485.47 g/mol, XLogP of 6.06, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2,4-dichloro-N-[(2-methylsulfanyl-[1,3]thiazolo[4,5-g][1,3]benzothiazol-7-yl)carbamothioyl]benzamide is sourced from PubChem (CID 90601822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).