[2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate

C18H18N4O3S2 — CID 1043143

IUPAC[2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate
SMILESCc1ccc2nc(NC(=O)COC(=O)CSc3nc(C)cc(C)n3)sc2c1
InChIInChI=1S/C18H18N4O3S2/c1-10-4-5-13-14(6-10)27-18(21-13)22-15(23)8-25-16(24)9-26-17-19-11(2)7-12(3)20-17/h4-7H,8-9H2,1-3H3,(H,21,22,23)
InChIKeyFKUSLDLBEPSFHS-UHFFFAOYSA-N
MW402.50 g/mol
LogP3.29
Rot. Bonds6

About [2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate

[2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate (PubChem CID 1043143) has the molecular formula C18H18N4O3S2 and a molecular weight of 402.50 g/mol. Its IUPAC name is [2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate.

Molecular Properties

Compound Name[2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate
PubChem CID1043143
Molecular FormulaC18H18N4O3S2
Molecular Weight402.50 g/mol
Exact Mass402.08
IUPAC Name[2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate
SMILESCc1ccc2nc(NC(=O)COC(=O)CSc3nc(C)cc(C)n3)sc2c1
InChIInChI=1S/C18H18N4O3S2/c1-10-4-5-13-14(6-10)27-18(21-13)22-15(23)8-25-16(24)9-26-17-19-11(2)7-12(3)20-17/h4-7H,8-9H2,1-3H3,(H,21,22,23)
InChIKeyFKUSLDLBEPSFHS-UHFFFAOYSA-N
XLogP3.29
TPSA94.07 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.50
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze [2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate with MolForge

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Related Compounds

N-{6-[2-(Methylsulfanyl)pyrimidin-4-Yl]-1,3-Benzothiazol-2-Yl}acetamide
CID 25183031
2-methoxy-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide
CID 836502
N-(6-(2-(3-Phenylpropoxy)pyrimidin-4-yl)benzo[d]thiazol-2-yl)acetamide
CID 25182023
N-(6-(2-(3-Methoxypropoxy)pyrimidin-4-yl)benzo[d]thiazol-2-yl)acetamide
CID 25182024
N-(6-(2-(3-Morpholinopropoxy)pyrimidin-4-yl)benzo[d]thiazol-2-yl)acetamide
CID 25182142
N-(6-(2-(Benzylthio)pyrimidin-4-yl)benzo[d]thiazol-2-yl)acetamide
CID 25182285
N-(6-(2-(Phenylthio)pyrimidin-4-yl)benzo[d]thiazol-2-yl)acetamide
CID 25182286
N-(6-(2-(3-Methylphenylthio)pyrimidin-4-yl)benzo[d]thiazol-2-yl)acetamide
CID 25182710
Acetic acid, ((6-methyl-2-benzothiazolyl)amino)oxo-, ethyl ester
CID 55294
N-(6-Methyl-benzothiazol-2-yl)-2-(3-methylsulfanyl-[1,2,4]thiadiazol-5-ylsulfanyl)-acetamide
CID 1862100
Ethyl 6-methyl-4-({[(6-methyl-1,3-benzothiazol-2-yl)carbamoyl]methyl}sulfanyl)-2-oxo-1,2-dihydropyrimidine-5-carboxylate
CID 16032891
Sbb028005
CID 847318

Frequently Asked Questions

What is the IUPAC name of [2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate?
The IUPAC name of [2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate (CID 1043143) is [2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate.
What is the SMILES notation for [2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate?
The canonical SMILES for [2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate is Cc1ccc2nc(NC(=O)COC(=O)CSc3nc(C)cc(C)n3)sc2c1.
What is the InChIKey of [2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate?
The InChIKey is FKUSLDLBEPSFHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O3S2/c1-10-4-5-13-14(6-10)27-18(21-13)22-15(23)8-25-16(24)9-26-17-19-11(2)7-12(3)20-17/h4-7H,8-9H2,1-3H3,(H,21,22,23).
What are the key properties of [2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate?
[2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate has a molecular weight of 402.50 g/mol, XLogP of 3.29, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate is sourced from PubChem (CID 1043143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).