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

C16H12ClN3O2S2 — CID 5348537

IUPAC4-chloro-N-[(6-methoxy-1,3-benzothiazol-2-yl)carbamothioyl]benzamide
SMILESCOc1ccc2nc(NC(=S)NC(=O)c3ccc(Cl)cc3)sc2c1
InChIInChI=1S/C16H12ClN3O2S2/c1-22-11-6-7-12-13(8-11)24-16(18-12)20-15(23)19-14(21)9-2-4-10(17)5-3-9/h2-8H,1H3,(H2,18,19,20,21,23)
InChIKeySYADKCLRNHDZAJ-UHFFFAOYSA-N
MW377.88 g/mol
LogP4.09
Rot. Bonds3

About 4-chloro-N-[(6-methoxy-1,3-benzothiazol-2-yl)carbamothioyl]benzamide

4-chloro-N-[(6-methoxy-1,3-benzothiazol-2-yl)carbamothioyl]benzamide (PubChem CID 5348537) has the molecular formula C16H12ClN3O2S2 and a molecular weight of 377.88 g/mol. Its IUPAC name is 4-chloro-N-[(6-methoxy-1,3-benzothiazol-2-yl)carbamothioyl]benzamide.

Molecular Properties

Compound Name4-chloro-N-[(6-methoxy-1,3-benzothiazol-2-yl)carbamothioyl]benzamide
PubChem CID5348537
Molecular FormulaC16H12ClN3O2S2
Molecular Weight377.88 g/mol
Exact Mass377.01
IUPAC Name4-chloro-N-[(6-methoxy-1,3-benzothiazol-2-yl)carbamothioyl]benzamide
SMILESCOc1ccc2nc(NC(=S)NC(=O)c3ccc(Cl)cc3)sc2c1
InChIInChI=1S/C16H12ClN3O2S2/c1-22-11-6-7-12-13(8-11)24-16(18-12)20-15(23)19-14(21)9-2-4-10(17)5-3-9/h2-8H,1H3,(H2,18,19,20,21,23)
InChIKeySYADKCLRNHDZAJ-UHFFFAOYSA-N
XLogP4.09
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.88
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 4-chloro-N-[(6-methoxy-1,3-benzothiazol-2-yl)carbamothioyl]benzamide?
The IUPAC name of 4-chloro-N-[(6-methoxy-1,3-benzothiazol-2-yl)carbamothioyl]benzamide (CID 5348537) is 4-chloro-N-[(6-methoxy-1,3-benzothiazol-2-yl)carbamothioyl]benzamide.
What is the SMILES notation for 4-chloro-N-[(6-methoxy-1,3-benzothiazol-2-yl)carbamothioyl]benzamide?
The canonical SMILES for 4-chloro-N-[(6-methoxy-1,3-benzothiazol-2-yl)carbamothioyl]benzamide is COc1ccc2nc(NC(=S)NC(=O)c3ccc(Cl)cc3)sc2c1.
What is the InChIKey of 4-chloro-N-[(6-methoxy-1,3-benzothiazol-2-yl)carbamothioyl]benzamide?
The InChIKey is SYADKCLRNHDZAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClN3O2S2/c1-22-11-6-7-12-13(8-11)24-16(18-12)20-15(23)19-14(21)9-2-4-10(17)5-3-9/h2-8H,1H3,(H2,18,19,20,21,23).
What are the key properties of 4-chloro-N-[(6-methoxy-1,3-benzothiazol-2-yl)carbamothioyl]benzamide?
4-chloro-N-[(6-methoxy-1,3-benzothiazol-2-yl)carbamothioyl]benzamide has a molecular weight of 377.88 g/mol, XLogP of 4.09, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[(6-methoxy-1,3-benzothiazol-2-yl)carbamothioyl]benzamide is sourced from PubChem (CID 5348537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).