2-chloro-N-[(6-chloro-1,3-benzothiazol-2-yl)carbamothioyl]benzamide

C15H9Cl2N3OS2 — CID 4507227

IUPAC2-chloro-N-[(6-chloro-1,3-benzothiazol-2-yl)carbamothioyl]benzamide
SMILESO=C(NC(=S)Nc1nc2ccc(Cl)cc2s1)c1ccccc1Cl
InChIInChI=1S/C15H9Cl2N3OS2/c16-8-5-6-11-12(7-8)23-15(18-11)20-14(22)19-13(21)9-3-1-2-4-10(9)17/h1-7H,(H2,18,19,20,21,22)
InChIKeyROWAOJGYWFVFDR-UHFFFAOYSA-N
MW382.30 g/mol
LogP4.73
Rot. Bonds2

About 2-chloro-N-[(6-chloro-1,3-benzothiazol-2-yl)carbamothioyl]benzamide

2-chloro-N-[(6-chloro-1,3-benzothiazol-2-yl)carbamothioyl]benzamide (PubChem CID 4507227) has the molecular formula C15H9Cl2N3OS2 and a molecular weight of 382.30 g/mol. Its IUPAC name is 2-chloro-N-[(6-chloro-1,3-benzothiazol-2-yl)carbamothioyl]benzamide.

Molecular Properties

Compound Name2-chloro-N-[(6-chloro-1,3-benzothiazol-2-yl)carbamothioyl]benzamide
PubChem CID4507227
Molecular FormulaC15H9Cl2N3OS2
Molecular Weight382.30 g/mol
Exact Mass380.96
IUPAC Name2-chloro-N-[(6-chloro-1,3-benzothiazol-2-yl)carbamothioyl]benzamide
SMILESO=C(NC(=S)Nc1nc2ccc(Cl)cc2s1)c1ccccc1Cl
InChIInChI=1S/C15H9Cl2N3OS2/c16-8-5-6-11-12(7-8)23-15(18-11)20-14(22)19-13(21)9-3-1-2-4-10(9)17/h1-7H,(H2,18,19,20,21,22)
InChIKeyROWAOJGYWFVFDR-UHFFFAOYSA-N
XLogP4.73
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.30
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(6-chloro-1,3-benzothiazol-2-yl)carbamothioyl]benzamide?
The IUPAC name of 2-chloro-N-[(6-chloro-1,3-benzothiazol-2-yl)carbamothioyl]benzamide (CID 4507227) is 2-chloro-N-[(6-chloro-1,3-benzothiazol-2-yl)carbamothioyl]benzamide.
What is the SMILES notation for 2-chloro-N-[(6-chloro-1,3-benzothiazol-2-yl)carbamothioyl]benzamide?
The canonical SMILES for 2-chloro-N-[(6-chloro-1,3-benzothiazol-2-yl)carbamothioyl]benzamide is O=C(NC(=S)Nc1nc2ccc(Cl)cc2s1)c1ccccc1Cl.
What is the InChIKey of 2-chloro-N-[(6-chloro-1,3-benzothiazol-2-yl)carbamothioyl]benzamide?
The InChIKey is ROWAOJGYWFVFDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9Cl2N3OS2/c16-8-5-6-11-12(7-8)23-15(18-11)20-14(22)19-13(21)9-3-1-2-4-10(9)17/h1-7H,(H2,18,19,20,21,22).
What are the key properties of 2-chloro-N-[(6-chloro-1,3-benzothiazol-2-yl)carbamothioyl]benzamide?
2-chloro-N-[(6-chloro-1,3-benzothiazol-2-yl)carbamothioyl]benzamide has a molecular weight of 382.30 g/mol, XLogP of 4.73, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[(6-chloro-1,3-benzothiazol-2-yl)carbamothioyl]benzamide is sourced from PubChem (CID 4507227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).