methyl 2-[(2-amino-5-chlorophenyl)-(1,3-benzothiazol-2-yl)methyl]sulfanylacetate

C17H15ClN2O2S2 — CID 23397294

IUPACmethyl 2-[(2-amino-5-chlorophenyl)-(1,3-benzothiazol-2-yl)methyl]sulfanylacetate
SMILESCOC(=O)CSC(c1nc2ccccc2s1)c1cc(Cl)ccc1N
InChIInChI=1S/C17H15ClN2O2S2/c1-22-15(21)9-23-16(11-8-10(18)6-7-12(11)19)17-20-13-4-2-3-5-14(13)24-17/h2-8,16H,9,19H2,1H3
InChIKeyPYIVAEJFYQJDOB-UHFFFAOYSA-N
MW378.91 g/mol
LogP4.53
Rot. Bonds5

About methyl 2-[(2-amino-5-chlorophenyl)-(1,3-benzothiazol-2-yl)methyl]sulfanylacetate

methyl 2-[(2-amino-5-chlorophenyl)-(1,3-benzothiazol-2-yl)methyl]sulfanylacetate (PubChem CID 23397294) has the molecular formula C17H15ClN2O2S2 and a molecular weight of 378.91 g/mol. Its IUPAC name is methyl 2-[(2-amino-5-chlorophenyl)-(1,3-benzothiazol-2-yl)methyl]sulfanylacetate.

Molecular Properties

Compound Namemethyl 2-[(2-amino-5-chlorophenyl)-(1,3-benzothiazol-2-yl)methyl]sulfanylacetate
PubChem CID23397294
Molecular FormulaC17H15ClN2O2S2
Molecular Weight378.91 g/mol
Exact Mass378.03
IUPAC Namemethyl 2-[(2-amino-5-chlorophenyl)-(1,3-benzothiazol-2-yl)methyl]sulfanylacetate
SMILESCOC(=O)CSC(c1nc2ccccc2s1)c1cc(Cl)ccc1N
InChIInChI=1S/C17H15ClN2O2S2/c1-22-15(21)9-23-16(11-8-10(18)6-7-12(11)19)17-20-13-4-2-3-5-14(13)24-17/h2-8,16H,9,19H2,1H3
InChIKeyPYIVAEJFYQJDOB-UHFFFAOYSA-N
XLogP4.53
TPSA65.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.91
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-(1,3-benzothiazol-2-yl)-2-hydroxyacetate
CID 45077460
2-[(2-amino-5-chlorophenyl)-(2-chlorophenyl)methyl]sulfanyl-N-(3-methoxypropyl)acetamide
CID 23397199
1-[1,3-benzothiazol-2-yl-(5-chloro-2-ethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 3290693
2-[[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-N-(5-chloro-2-methoxyphenyl)acetamide
CID 9047764
1,3-benzothiazol-2-ylmethyl 2-amino-4-chlorobenzoate
CID 2369518
(2R)-2-(1,3-benzothiazol-2-yl)-4-(2,5-dichlorophenyl)sulfanyl-3-oxobutanenitrile
CID 2095549
2-amino-N-(1,3-benzothiazol-2-yl)-5-chlorobenzamide
CID 29284368
methyl 4-(2-amino-5-chlorophenyl)-3,4-dihydroxybutanoate
CID 171895291
2-[[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-N-(5-chloro-2-fluorophenyl)acetamide
CID 9048691
methyl 3-(5-chloro-1,3-benzothiazol-2-yl)-3-oxopropanoate
CID 82667356
ethyl 2-(1,3-benzothiazol-2-yl)-3-methylbutanoate
CID 79474808
2-[(5-chloro-2-methoxyphenyl)-(1,4-diazepan-1-yl)methyl]-1,3-benzothiazole
CID 5165093

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2-amino-5-chlorophenyl)-(1,3-benzothiazol-2-yl)methyl]sulfanylacetate?
The IUPAC name of methyl 2-[(2-amino-5-chlorophenyl)-(1,3-benzothiazol-2-yl)methyl]sulfanylacetate (CID 23397294) is methyl 2-[(2-amino-5-chlorophenyl)-(1,3-benzothiazol-2-yl)methyl]sulfanylacetate.
What is the SMILES notation for methyl 2-[(2-amino-5-chlorophenyl)-(1,3-benzothiazol-2-yl)methyl]sulfanylacetate?
The canonical SMILES for methyl 2-[(2-amino-5-chlorophenyl)-(1,3-benzothiazol-2-yl)methyl]sulfanylacetate is COC(=O)CSC(c1nc2ccccc2s1)c1cc(Cl)ccc1N.
What is the InChIKey of methyl 2-[(2-amino-5-chlorophenyl)-(1,3-benzothiazol-2-yl)methyl]sulfanylacetate?
The InChIKey is PYIVAEJFYQJDOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClN2O2S2/c1-22-15(21)9-23-16(11-8-10(18)6-7-12(11)19)17-20-13-4-2-3-5-14(13)24-17/h2-8,16H,9,19H2,1H3.
What are the key properties of methyl 2-[(2-amino-5-chlorophenyl)-(1,3-benzothiazol-2-yl)methyl]sulfanylacetate?
methyl 2-[(2-amino-5-chlorophenyl)-(1,3-benzothiazol-2-yl)methyl]sulfanylacetate has a molecular weight of 378.91 g/mol, XLogP of 4.53, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2-amino-5-chlorophenyl)-(1,3-benzothiazol-2-yl)methyl]sulfanylacetate is sourced from PubChem (CID 23397294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).