methyl 2-[(6-amino-1,3-benzothiazol-2-yl)sulfanyl]acetate

C10H10N2O2S2 — CID 760825

IUPACmethyl 2-[(6-amino-1,3-benzothiazol-2-yl)sulfanyl]acetate
SMILESCOC(=O)CSc1nc2ccc(N)cc2s1
InChIInChI=1S/C10H10N2O2S2/c1-14-9(13)5-15-10-12-7-3-2-6(11)4-8(7)16-10/h2-4H,5,11H2,1H3
InChIKeyDFFRZTIBLUVCSM-UHFFFAOYSA-N
MW254.34 g/mol
LogP2.14
Rot. Bonds3

About methyl 2-[(6-amino-1,3-benzothiazol-2-yl)sulfanyl]acetate

methyl 2-[(6-amino-1,3-benzothiazol-2-yl)sulfanyl]acetate (PubChem CID 760825) has the molecular formula C10H10N2O2S2 and a molecular weight of 254.34 g/mol. Its IUPAC name is methyl 2-[(6-amino-1,3-benzothiazol-2-yl)sulfanyl]acetate.

Molecular Properties

Compound Namemethyl 2-[(6-amino-1,3-benzothiazol-2-yl)sulfanyl]acetate
PubChem CID760825
Molecular FormulaC10H10N2O2S2
Molecular Weight254.34 g/mol
Exact Mass254.02
IUPAC Namemethyl 2-[(6-amino-1,3-benzothiazol-2-yl)sulfanyl]acetate
SMILESCOC(=O)CSc1nc2ccc(N)cc2s1
InChIInChI=1S/C10H10N2O2S2/c1-14-9(13)5-15-10-12-7-3-2-6(11)4-8(7)16-10/h2-4H,5,11H2,1H3
InChIKeyDFFRZTIBLUVCSM-UHFFFAOYSA-N
XLogP2.14
TPSA65.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.34
LogP ≤ 52.14
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-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]acetate
CID 878284
2-[(6-amino-1,3-benzothiazol-2-yl)sulfanyl]-N-(cyclopropylmethyl)acetamide
CID 61357673
2-[(6-amino-1,3-benzothiazol-2-yl)sulfanyl]-N-pentan-3-ylacetamide
CID 61489831
2-[(6-amino-1,3-benzothiazol-2-yl)sulfanyl]-N-(2-methylbutan-2-yl)acetamide
CID 61486339
2-[(6-amino-1,3-benzothiazol-2-yl)sulfanyl]-N-butylacetamide
CID 5204003
2-[(6-amino-1,3-benzothiazol-2-yl)sulfanyl]acetamide;methoxycyclobutane
CID 177333382
2-[(6-amino-1,3-benzothiazol-2-yl)sulfanyl]-N-(4-propan-2-ylphenyl)acetamide
CID 1252649
3-[(6-amino-1,3-benzothiazol-2-yl)sulfanyl]propanoic acid
CID 57063491
2-[(6-amino-1,3-benzothiazol-2-yl)sulfanyl]-N-cyclohexylacetamide
CID 883492
methyl 2-[[6-[[2-(dimethylcarbamothioylsulfanyl)acetyl]amino]-1,3-benzothiazol-2-yl]sulfanyl]acetate
CID 3730646
4-[(6-amino-1,3-benzothiazol-2-yl)sulfanylmethyl]benzoic acid
CID 2880608
5-[(6-amino-1,3-benzothiazol-2-yl)sulfanyl]pentanamide
CID 114281764

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(6-amino-1,3-benzothiazol-2-yl)sulfanyl]acetate?
The IUPAC name of methyl 2-[(6-amino-1,3-benzothiazol-2-yl)sulfanyl]acetate (CID 760825) is methyl 2-[(6-amino-1,3-benzothiazol-2-yl)sulfanyl]acetate.
What is the SMILES notation for methyl 2-[(6-amino-1,3-benzothiazol-2-yl)sulfanyl]acetate?
The canonical SMILES for methyl 2-[(6-amino-1,3-benzothiazol-2-yl)sulfanyl]acetate is COC(=O)CSc1nc2ccc(N)cc2s1.
What is the InChIKey of methyl 2-[(6-amino-1,3-benzothiazol-2-yl)sulfanyl]acetate?
The InChIKey is DFFRZTIBLUVCSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N2O2S2/c1-14-9(13)5-15-10-12-7-3-2-6(11)4-8(7)16-10/h2-4H,5,11H2,1H3.
What are the key properties of methyl 2-[(6-amino-1,3-benzothiazol-2-yl)sulfanyl]acetate?
methyl 2-[(6-amino-1,3-benzothiazol-2-yl)sulfanyl]acetate has a molecular weight of 254.34 g/mol, XLogP of 2.14, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(6-amino-1,3-benzothiazol-2-yl)sulfanyl]acetate is sourced from PubChem (CID 760825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).