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

C15H17N3O3S4 — CID 3730646

IUPACmethyl 2-[[6-[[2-(dimethylcarbamothioylsulfanyl)acetyl]amino]-1,3-benzothiazol-2-yl]sulfanyl]acetate
SMILESCOC(=O)CSc1nc2ccc(NC(=O)CSC(=S)N(C)C)cc2s1
InChIInChI=1S/C15H17N3O3S4/c1-18(2)15(22)24-7-12(19)16-9-4-5-10-11(6-9)25-14(17-10)23-8-13(20)21-3/h4-6H,7-8H2,1-3H3,(H,16,19)
InChIKeyUTDPFOPZUAIOOG-UHFFFAOYSA-N
MW415.59 g/mol
LogP3.08
Rot. Bonds6

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

methyl 2-[[6-[[2-(dimethylcarbamothioylsulfanyl)acetyl]amino]-1,3-benzothiazol-2-yl]sulfanyl]acetate (PubChem CID 3730646) has the molecular formula C15H17N3O3S4 and a molecular weight of 415.59 g/mol. Its IUPAC name is methyl 2-[[6-[[2-(dimethylcarbamothioylsulfanyl)acetyl]amino]-1,3-benzothiazol-2-yl]sulfanyl]acetate.

Molecular Properties

Compound Namemethyl 2-[[6-[[2-(dimethylcarbamothioylsulfanyl)acetyl]amino]-1,3-benzothiazol-2-yl]sulfanyl]acetate
PubChem CID3730646
Molecular FormulaC15H17N3O3S4
Molecular Weight415.59 g/mol
Exact Mass415.02
IUPAC Namemethyl 2-[[6-[[2-(dimethylcarbamothioylsulfanyl)acetyl]amino]-1,3-benzothiazol-2-yl]sulfanyl]acetate
SMILESCOC(=O)CSc1nc2ccc(NC(=O)CSC(=S)N(C)C)cc2s1
InChIInChI=1S/C15H17N3O3S4/c1-18(2)15(22)24-7-12(19)16-9-4-5-10-11(6-9)25-14(17-10)23-8-13(20)21-3/h4-6H,7-8H2,1-3H3,(H,16,19)
InChIKeyUTDPFOPZUAIOOG-UHFFFAOYSA-N
XLogP3.08
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.59
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl 2-[[6-[[2-(dimethylcarbamothioylsulfanyl)acetyl]amino]-1,3-benzothiazol-2-yl]sulfanyl]acetate with MolForge

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Related Compounds

[2-oxo-2-[[2-(2-propan-2-ylsulfanylethylsulfanyl)-1,3-benzothiazol-6-yl]amino]ethyl] N,N-dimethylcarbamodithioate
CID 3717991
[2-[[2-[2-(4-acetylanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]amino]-2-oxoethyl] N,N-diethylcarbamodithioate
CID 3134910
methyl 2-[(6-amino-1,3-benzothiazol-2-yl)sulfanyl]acetate
CID 760825
[2-[[2-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]amino]-2-oxoethyl] N,N-diethylcarbamodithioate
CID 126338637
methyl 2-[[6-[(4-methoxycyclohexanecarbonyl)amino]-1,3-benzothiazol-2-yl]sulfanyl]acetate
CID 5004223
ethyl 2-[[6-(3-methylbutanoylamino)-1,3-benzothiazol-2-yl]sulfanyl]acetate
CID 23613268
methyl 2-[[6-[(1-methylpiperidine-3-carbonyl)amino]-1,3-benzothiazol-2-yl]sulfanyl]acetate
CID 3750114
methyl 2-[[6-[[5-(dimethylsulfamoyl)-2-methylfuran-3-carbonyl]amino]-1,3-benzothiazol-2-yl]sulfanyl]acetate
CID 3871627
N-[2-[2-(3,5-dimethylanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-2-phenylsulfanylacetamide
CID 46264207
2-[(6-acetamido-1,3-benzothiazol-2-yl)sulfanyl]acetic acid
CID 653086
N-[2-[2-(4-acetylanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]propanamide
CID 1135122
methyl 2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]acetate
CID 878284

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[6-[[2-(dimethylcarbamothioylsulfanyl)acetyl]amino]-1,3-benzothiazol-2-yl]sulfanyl]acetate?
The IUPAC name of methyl 2-[[6-[[2-(dimethylcarbamothioylsulfanyl)acetyl]amino]-1,3-benzothiazol-2-yl]sulfanyl]acetate (CID 3730646) is methyl 2-[[6-[[2-(dimethylcarbamothioylsulfanyl)acetyl]amino]-1,3-benzothiazol-2-yl]sulfanyl]acetate.
What is the SMILES notation for methyl 2-[[6-[[2-(dimethylcarbamothioylsulfanyl)acetyl]amino]-1,3-benzothiazol-2-yl]sulfanyl]acetate?
The canonical SMILES for methyl 2-[[6-[[2-(dimethylcarbamothioylsulfanyl)acetyl]amino]-1,3-benzothiazol-2-yl]sulfanyl]acetate is COC(=O)CSc1nc2ccc(NC(=O)CSC(=S)N(C)C)cc2s1.
What is the InChIKey of methyl 2-[[6-[[2-(dimethylcarbamothioylsulfanyl)acetyl]amino]-1,3-benzothiazol-2-yl]sulfanyl]acetate?
The InChIKey is UTDPFOPZUAIOOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O3S4/c1-18(2)15(22)24-7-12(19)16-9-4-5-10-11(6-9)25-14(17-10)23-8-13(20)21-3/h4-6H,7-8H2,1-3H3,(H,16,19).
What are the key properties of methyl 2-[[6-[[2-(dimethylcarbamothioylsulfanyl)acetyl]amino]-1,3-benzothiazol-2-yl]sulfanyl]acetate?
methyl 2-[[6-[[2-(dimethylcarbamothioylsulfanyl)acetyl]amino]-1,3-benzothiazol-2-yl]sulfanyl]acetate has a molecular weight of 415.59 g/mol, XLogP of 3.08, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[6-[[2-(dimethylcarbamothioylsulfanyl)acetyl]amino]-1,3-benzothiazol-2-yl]sulfanyl]acetate is sourced from PubChem (CID 3730646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).