[1,3-benzothiazol-2-ylsulfanyl(phenyl)methyl] 4-chlorobenzoate

C21H14ClNO2S2 — CID 3762503

IUPAC[1,3-benzothiazol-2-ylsulfanyl(phenyl)methyl] 4-chlorobenzoate
SMILESO=C(OC(Sc1nc2ccccc2s1)c1ccccc1)c1ccc(Cl)cc1
InChIInChI=1S/C21H14ClNO2S2/c22-16-12-10-14(11-13-16)19(24)25-20(15-6-2-1-3-7-15)27-21-23-17-8-4-5-9-18(17)26-21/h1-13,20H
InChIKeyHESRHFQWBCKQES-UHFFFAOYSA-N
MW411.94 g/mol
LogP6.60
Rot. Bonds5

About [1,3-benzothiazol-2-ylsulfanyl(phenyl)methyl] 4-chlorobenzoate

[1,3-benzothiazol-2-ylsulfanyl(phenyl)methyl] 4-chlorobenzoate (PubChem CID 3762503) has the molecular formula C21H14ClNO2S2 and a molecular weight of 411.94 g/mol. Its IUPAC name is [1,3-benzothiazol-2-ylsulfanyl(phenyl)methyl] 4-chlorobenzoate.

Molecular Properties

Compound Name[1,3-benzothiazol-2-ylsulfanyl(phenyl)methyl] 4-chlorobenzoate
PubChem CID3762503
Molecular FormulaC21H14ClNO2S2
Molecular Weight411.94 g/mol
Exact Mass411.02
IUPAC Name[1,3-benzothiazol-2-ylsulfanyl(phenyl)methyl] 4-chlorobenzoate
SMILESO=C(OC(Sc1nc2ccccc2s1)c1ccccc1)c1ccc(Cl)cc1
InChIInChI=1S/C21H14ClNO2S2/c22-16-12-10-14(11-13-16)19(24)25-20(15-6-2-1-3-7-15)27-21-23-17-8-4-5-9-18(17)26-21/h1-13,20H
InChIKeyHESRHFQWBCKQES-UHFFFAOYSA-N
XLogP6.60
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.94
LogP ≤ 56.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-(1,3-benzothiazol-2-ylsulfanyl)-1-(4-chlorophenyl)propan-1-one
CID 43412942
(2S)-2-(1,3-benzothiazol-2-ylsulfanyl)-N-(4-chlorophenyl)propanamide
CID 7865333
[(R)-(6-nitro-1,3-benzothiazol-2-yl)sulfanyl-phenylmethyl] acetate
CID 1416707
[(S)-(6-nitro-1,3-benzothiazol-2-yl)sulfanyl-phenylmethyl] acetate
CID 1416705
2-(1,3-benzothiazol-2-ylsulfanyl)pentanedioic acid
CID 19427533
(2R)-2-(1,3-benzothiazol-2-ylsulfanyl)butanedioic acid
CID 29417264
methyl (2S)-2-(1,3-benzothiazol-2-ylsulfanyl)propanoate
CID 7034825
2-(1,3-benzothiazol-2-ylsulfanyl)-3-(chloromethyl)butanedioic acid
CID 19772405
3-(1,3-benzothiazol-2-ylsulfanyl)-N-[2-(4-chlorophenyl)ethyl]propanamide
CID 9081806
(2R)-2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(2R)-2-phenylpropyl]propanamide
CID 7756809
2-[1,3-benzothiazol-2-ylsulfanyl(phenyl)methyl]butanedioic acid
CID 18966887
4-(1,3-benzothiazol-2-ylsulfanyl)-3-bromobenzoic acid
CID 82800722

Frequently Asked Questions

What is the IUPAC name of [1,3-benzothiazol-2-ylsulfanyl(phenyl)methyl] 4-chlorobenzoate?
The IUPAC name of [1,3-benzothiazol-2-ylsulfanyl(phenyl)methyl] 4-chlorobenzoate (CID 3762503) is [1,3-benzothiazol-2-ylsulfanyl(phenyl)methyl] 4-chlorobenzoate.
What is the SMILES notation for [1,3-benzothiazol-2-ylsulfanyl(phenyl)methyl] 4-chlorobenzoate?
The canonical SMILES for [1,3-benzothiazol-2-ylsulfanyl(phenyl)methyl] 4-chlorobenzoate is O=C(OC(Sc1nc2ccccc2s1)c1ccccc1)c1ccc(Cl)cc1.
What is the InChIKey of [1,3-benzothiazol-2-ylsulfanyl(phenyl)methyl] 4-chlorobenzoate?
The InChIKey is HESRHFQWBCKQES-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14ClNO2S2/c22-16-12-10-14(11-13-16)19(24)25-20(15-6-2-1-3-7-15)27-21-23-17-8-4-5-9-18(17)26-21/h1-13,20H.
What are the key properties of [1,3-benzothiazol-2-ylsulfanyl(phenyl)methyl] 4-chlorobenzoate?
[1,3-benzothiazol-2-ylsulfanyl(phenyl)methyl] 4-chlorobenzoate has a molecular weight of 411.94 g/mol, XLogP of 6.60, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1,3-benzothiazol-2-ylsulfanyl(phenyl)methyl] 4-chlorobenzoate is sourced from PubChem (CID 3762503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).