1,3-benzothiazol-2-ylmethyl 3-(1,3-benzothiazol-2-yl)propanoate

C18H14N2O2S2 — CID 2479188

IUPAC1,3-benzothiazol-2-ylmethyl 3-(1,3-benzothiazol-2-yl)propanoate
SMILESO=C(CCc1nc2ccccc2s1)OCc1nc2ccccc2s1
InChIInChI=1S/C18H14N2O2S2/c21-18(10-9-16-19-12-5-1-3-7-14(12)23-16)22-11-17-20-13-6-2-4-8-15(13)24-17/h1-8H,9-11H2
InChIKeyDZIKCLFZDBJEMP-UHFFFAOYSA-N
MW354.46 g/mol
LogP4.58
Rot. Bonds5

About 1,3-benzothiazol-2-ylmethyl 3-(1,3-benzothiazol-2-yl)propanoate

1,3-benzothiazol-2-ylmethyl 3-(1,3-benzothiazol-2-yl)propanoate (PubChem CID 2479188) has the molecular formula C18H14N2O2S2 and a molecular weight of 354.46 g/mol. Its IUPAC name is 1,3-benzothiazol-2-ylmethyl 3-(1,3-benzothiazol-2-yl)propanoate.

Molecular Properties

Compound Name1,3-benzothiazol-2-ylmethyl 3-(1,3-benzothiazol-2-yl)propanoate
PubChem CID2479188
Molecular FormulaC18H14N2O2S2
Molecular Weight354.46 g/mol
Exact Mass354.05
IUPAC Name1,3-benzothiazol-2-ylmethyl 3-(1,3-benzothiazol-2-yl)propanoate
SMILESO=C(CCc1nc2ccccc2s1)OCc1nc2ccccc2s1
InChIInChI=1S/C18H14N2O2S2/c21-18(10-9-16-19-12-5-1-3-7-14(12)23-16)22-11-17-20-13-6-2-4-8-15(13)24-17/h1-8H,9-11H2
InChIKeyDZIKCLFZDBJEMP-UHFFFAOYSA-N
XLogP4.58
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.46
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

Ethyl 1,3-benzothiazole-2-carboxylate
CID 640708
3-(1,3-Benzothiazol-2-yl)propanoic acid
CID 770976
Benzothiazol-2-YL-acetic acid ethyl ester
CID 359796
Benzothiazole, 2,2'-ethylenebis-
CID 13760
Ethyl 3-(2-benzothiazolyl) pyruvate
CID 236243
1,3-Benzothiazol-2-ylmethyl acetate
CID 2304534
3-(1,3-benzothiazol-2-ylthio)dihydro-2(3H)-furanone
CID 2947593
(1,3-Benzothiazol-2-ylmethoxy)acetic acid
CID 2049789
1,3-Benzothiazol-2-ylmethyl pentanoate
CID 2418974
Methyl 1,3-benzothiazole-2-carboxylate
CID 902252
[2-(4-Acetamidoanilino)-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate
CID 2364121
3-(Acetylsulfanyl)-3-(1,3-benzothiazol-2-yl)propanoic acid
CID 2898014

Frequently Asked Questions

What is the IUPAC name of 1,3-benzothiazol-2-ylmethyl 3-(1,3-benzothiazol-2-yl)propanoate?
The IUPAC name of 1,3-benzothiazol-2-ylmethyl 3-(1,3-benzothiazol-2-yl)propanoate (CID 2479188) is 1,3-benzothiazol-2-ylmethyl 3-(1,3-benzothiazol-2-yl)propanoate.
What is the SMILES notation for 1,3-benzothiazol-2-ylmethyl 3-(1,3-benzothiazol-2-yl)propanoate?
The canonical SMILES for 1,3-benzothiazol-2-ylmethyl 3-(1,3-benzothiazol-2-yl)propanoate is O=C(CCc1nc2ccccc2s1)OCc1nc2ccccc2s1.
What is the InChIKey of 1,3-benzothiazol-2-ylmethyl 3-(1,3-benzothiazol-2-yl)propanoate?
The InChIKey is DZIKCLFZDBJEMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N2O2S2/c21-18(10-9-16-19-12-5-1-3-7-14(12)23-16)22-11-17-20-13-6-2-4-8-15(13)24-17/h1-8H,9-11H2.
What are the key properties of 1,3-benzothiazol-2-ylmethyl 3-(1,3-benzothiazol-2-yl)propanoate?
1,3-benzothiazol-2-ylmethyl 3-(1,3-benzothiazol-2-yl)propanoate has a molecular weight of 354.46 g/mol, XLogP of 4.58, 5 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 3-(1,3-benzothiazol-2-yl)propanoate is sourced from PubChem (CID 2479188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).