4-(1,3-benzothiazol-2-ylmethoxy)-2-chlorobenzenecarbothioamide

C15H11ClN2OS2 — CID 102724262

IUPAC4-(1,3-benzothiazol-2-ylmethoxy)-2-chlorobenzenecarbothioamide
SMILESNC(=S)c1ccc(OCc2nc3ccccc3s2)cc1Cl
InChIInChI=1S/C15H11ClN2OS2/c16-11-7-9(5-6-10(11)15(17)20)19-8-14-18-12-3-1-2-4-13(12)21-14/h1-7H,8H2,(H2,17,20)
InChIKeySSRJSBDDRXYUCT-UHFFFAOYSA-N
MW334.85 g/mol
LogP4.16
Rot. Bonds4

About 4-(1,3-benzothiazol-2-ylmethoxy)-2-chlorobenzenecarbothioamide

4-(1,3-benzothiazol-2-ylmethoxy)-2-chlorobenzenecarbothioamide (PubChem CID 102724262) has the molecular formula C15H11ClN2OS2 and a molecular weight of 334.85 g/mol. Its IUPAC name is 4-(1,3-benzothiazol-2-ylmethoxy)-2-chlorobenzenecarbothioamide.

Molecular Properties

Compound Name4-(1,3-benzothiazol-2-ylmethoxy)-2-chlorobenzenecarbothioamide
PubChem CID102724262
Molecular FormulaC15H11ClN2OS2
Molecular Weight334.85 g/mol
Exact Mass334.00
IUPAC Name4-(1,3-benzothiazol-2-ylmethoxy)-2-chlorobenzenecarbothioamide
SMILESNC(=S)c1ccc(OCc2nc3ccccc3s2)cc1Cl
InChIInChI=1S/C15H11ClN2OS2/c16-11-7-9(5-6-10(11)15(17)20)19-8-14-18-12-3-1-2-4-13(12)21-14/h1-7H,8H2,(H2,17,20)
InChIKeySSRJSBDDRXYUCT-UHFFFAOYSA-N
XLogP4.16
TPSA48.14 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.85
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(1,3-benzothiazol-2-ylmethoxy)-3,5-dichloroaniline
CID 104630885
1-[4-(1,3-benzothiazol-2-ylmethoxy)-2-methylphenyl]-N-ethoxyethanimine
CID 139801779
2-[(3-iodophenoxy)methyl]-1,3-benzothiazole
CID 113218110
[4-(1,3-benzothiazol-2-ylmethoxy)phenyl]hydrazine
CID 139801727
1-[3-(1,3-benzothiazol-2-ylmethoxy)phenyl]ethanamine
CID 104630920
[4-(1,3-benzothiazol-2-ylmethoxy)-3-chlorophenyl] N,N-dimethylcarbamate
CID 139798301
1-[4-(1,3-benzothiazol-2-ylmethoxy)phenyl]ethanamine
CID 104630917
[4-(1,3-benzothiazol-2-ylmethoxy)-3-chlorophenyl]methanol
CID 115761235
1,3-benzothiazol-2-ylmethyl 2,5-dichlorobenzoate
CID 2398017
1,3-benzothiazol-2-ylmethyl 2-(3-chlorophenoxy)acetate
CID 7803684
2-[[4-(2-methylpropoxy)phenoxy]methyl]-1,3-benzothiazole
CID 72705954
2-chloro-4-[(2-chloro-6-fluorophenyl)methoxy]benzenecarbothioamide
CID 102724350

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzothiazol-2-ylmethoxy)-2-chlorobenzenecarbothioamide?
The IUPAC name of 4-(1,3-benzothiazol-2-ylmethoxy)-2-chlorobenzenecarbothioamide (CID 102724262) is 4-(1,3-benzothiazol-2-ylmethoxy)-2-chlorobenzenecarbothioamide.
What is the SMILES notation for 4-(1,3-benzothiazol-2-ylmethoxy)-2-chlorobenzenecarbothioamide?
The canonical SMILES for 4-(1,3-benzothiazol-2-ylmethoxy)-2-chlorobenzenecarbothioamide is NC(=S)c1ccc(OCc2nc3ccccc3s2)cc1Cl.
What is the InChIKey of 4-(1,3-benzothiazol-2-ylmethoxy)-2-chlorobenzenecarbothioamide?
The InChIKey is SSRJSBDDRXYUCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11ClN2OS2/c16-11-7-9(5-6-10(11)15(17)20)19-8-14-18-12-3-1-2-4-13(12)21-14/h1-7H,8H2,(H2,17,20).
What are the key properties of 4-(1,3-benzothiazol-2-ylmethoxy)-2-chlorobenzenecarbothioamide?
4-(1,3-benzothiazol-2-ylmethoxy)-2-chlorobenzenecarbothioamide has a molecular weight of 334.85 g/mol, XLogP of 4.16, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzothiazol-2-ylmethoxy)-2-chlorobenzenecarbothioamide is sourced from PubChem (CID 102724262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).