1,3-benzothiazol-2-ylmethyl 4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoate

C18H17NO3S2 — CID 7399761

IUPAC1,3-benzothiazol-2-ylmethyl 4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoate
SMILESCc1cc(C(=O)CCC(=O)OCc2nc3ccccc3s2)c(C)s1
InChIInChI=1S/C18H17NO3S2/c1-11-9-13(12(2)23-11)15(20)7-8-18(21)22-10-17-19-14-5-3-4-6-16(14)24-17/h3-6,9H,7-8,10H2,1-2H3
InChIKeyYQVNNPOMYWFJOS-UHFFFAOYSA-N
MW359.47 g/mol
LogP4.68
Rot. Bonds6

About 1,3-benzothiazol-2-ylmethyl 4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoate

1,3-benzothiazol-2-ylmethyl 4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoate (PubChem CID 7399761) has the molecular formula C18H17NO3S2 and a molecular weight of 359.47 g/mol. Its IUPAC name is 1,3-benzothiazol-2-ylmethyl 4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoate.

Molecular Properties

Compound Name1,3-benzothiazol-2-ylmethyl 4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoate
PubChem CID7399761
Molecular FormulaC18H17NO3S2
Molecular Weight359.47 g/mol
Exact Mass359.06
IUPAC Name1,3-benzothiazol-2-ylmethyl 4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoate
SMILESCc1cc(C(=O)CCC(=O)OCc2nc3ccccc3s2)c(C)s1
InChIInChI=1S/C18H17NO3S2/c1-11-9-13(12(2)23-11)15(20)7-8-18(21)22-10-17-19-14-5-3-4-6-16(14)24-17/h3-6,9H,7-8,10H2,1-2H3
InChIKeyYQVNNPOMYWFJOS-UHFFFAOYSA-N
XLogP4.68
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.47
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[1-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-1-oxopropan-2-yl] 4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoate
CID 55524427
1,3-benzothiazol-2-ylmethyl 3-(2,4-dimethylphenoxy)propanoate
CID 55577577
(2-naphthalen-1-yl-2-oxoethyl) 4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoate
CID 9464807
1,3-benzothiazol-2-ylmethyl 2-(4-methylphenyl)acetate
CID 60604347
1,3-benzothiazol-2-ylmethyl 3-[(2,4-dimethylphenyl)sulfonylamino]propanoate
CID 7976980
1,3-benzothiazol-2-ylmethyl 3-quinolin-2-ylpropanoate
CID 29486192
1,3-benzothiazol-2-ylmethyl 3-(5-methyl-1,3-dioxoisoindol-2-yl)propanoate
CID 30392200
1,3-benzothiazol-2-ylmethyl 4-amino-2-methylbenzoate
CID 115610554
1,3-benzothiazol-2-ylmethyl 2-hydroxy-4-methylbenzoate
CID 2611498
1,3-benzothiazol-2-ylmethyl 3-cyclohexylpropanoate
CID 2397721
1,3-benzothiazol-2-ylmethyl 3-(2-oxo-1,3-thiazolidin-3-yl)propanoate
CID 40765621
1,3-benzothiazol-2-ylmethyl 2-(3,4-dimethylphenyl)sulfanylacetate
CID 7352525

Frequently Asked Questions

What is the IUPAC name of 1,3-benzothiazol-2-ylmethyl 4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoate?
The IUPAC name of 1,3-benzothiazol-2-ylmethyl 4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoate (CID 7399761) is 1,3-benzothiazol-2-ylmethyl 4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoate.
What is the SMILES notation for 1,3-benzothiazol-2-ylmethyl 4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoate?
The canonical SMILES for 1,3-benzothiazol-2-ylmethyl 4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoate is Cc1cc(C(=O)CCC(=O)OCc2nc3ccccc3s2)c(C)s1.
What is the InChIKey of 1,3-benzothiazol-2-ylmethyl 4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoate?
The InChIKey is YQVNNPOMYWFJOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO3S2/c1-11-9-13(12(2)23-11)15(20)7-8-18(21)22-10-17-19-14-5-3-4-6-16(14)24-17/h3-6,9H,7-8,10H2,1-2H3.
What are the key properties of 1,3-benzothiazol-2-ylmethyl 4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoate?
1,3-benzothiazol-2-ylmethyl 4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoate has a molecular weight of 359.47 g/mol, XLogP of 4.68, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzothiazol-2-ylmethyl 4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoate is sourced from PubChem (CID 7399761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).