methyl 3-[[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]sulfanylmethyl]benzoate

C23H20N2O2S2 — CID 166934660

IUPACmethyl 3-[[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]sulfanylmethyl]benzoate
SMILESCOC(=O)c1cccc(CSNc2ccc(-c3nc4ccc(C)cc4s3)cc2)c1
InChIInChI=1S/C23H20N2O2S2/c1-15-6-11-20-21(12-15)29-22(24-20)17-7-9-19(10-8-17)25-28-14-16-4-3-5-18(13-16)23(26)27-2/h3-13,25H,14H2,1-2H3
InChIKeyDEPGZWPIGLTARS-UHFFFAOYSA-N
MW420.56 g/mol
LogP6.32
Rot. Bonds6

About methyl 3-[[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]sulfanylmethyl]benzoate

methyl 3-[[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]sulfanylmethyl]benzoate (PubChem CID 166934660) has the molecular formula C23H20N2O2S2 and a molecular weight of 420.56 g/mol. Its IUPAC name is methyl 3-[[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]sulfanylmethyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]sulfanylmethyl]benzoate
PubChem CID166934660
Molecular FormulaC23H20N2O2S2
Molecular Weight420.56 g/mol
Exact Mass420.10
IUPAC Namemethyl 3-[[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]sulfanylmethyl]benzoate
SMILESCOC(=O)c1cccc(CSNc2ccc(-c3nc4ccc(C)cc4s3)cc2)c1
InChIInChI=1S/C23H20N2O2S2/c1-15-6-11-20-21(12-15)29-22(24-20)17-7-9-19(10-8-17)25-28-14-16-4-3-5-18(13-16)23(26)27-2/h3-13,25H,14H2,1-2H3
InChIKeyDEPGZWPIGLTARS-UHFFFAOYSA-N
XLogP6.32
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.56
LogP ≤ 56.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 3-[[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]sulfanylmethyl]benzoate with MolForge

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Related Compounds

1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3-(4-methylphenyl)urea
CID 19165577
1-(4-methoxyphenyl)-3-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]urea
CID 3635740
1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3-(3-methylphenyl)urea
CID 108888002
1-(methoxymethyl)-3-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]urea
CID 108893640
3-methoxy-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]benzamide
CID 1102694
N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]naphthalene-1-carboxamide
CID 3100049
2-iodo-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]acetamide
CID 5155423
2-(2,6-dimethylphenoxy)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]acetamide
CID 4511260
[2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl] 3-(methanesulfonamido)benzoate
CID 42971459
methyl 3-(6-hydroxy-1,3-benzothiazol-2-yl)benzoate
CID 58138527
4-(6-methyl-1,3-benzothiazol-2-yl)-N-(3-nitrophenyl)sulfanylaniline
CID 166934701
N-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]carbamoyl]-3-phenylpropanamide
CID 176776992

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]sulfanylmethyl]benzoate?
The IUPAC name of methyl 3-[[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]sulfanylmethyl]benzoate (CID 166934660) is methyl 3-[[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]sulfanylmethyl]benzoate.
What is the SMILES notation for methyl 3-[[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]sulfanylmethyl]benzoate?
The canonical SMILES for methyl 3-[[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]sulfanylmethyl]benzoate is COC(=O)c1cccc(CSNc2ccc(-c3nc4ccc(C)cc4s3)cc2)c1.
What is the InChIKey of methyl 3-[[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]sulfanylmethyl]benzoate?
The InChIKey is DEPGZWPIGLTARS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N2O2S2/c1-15-6-11-20-21(12-15)29-22(24-20)17-7-9-19(10-8-17)25-28-14-16-4-3-5-18(13-16)23(26)27-2/h3-13,25H,14H2,1-2H3.
What are the key properties of methyl 3-[[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]sulfanylmethyl]benzoate?
methyl 3-[[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]sulfanylmethyl]benzoate has a molecular weight of 420.56 g/mol, XLogP of 6.32, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]sulfanylmethyl]benzoate is sourced from PubChem (CID 166934660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).