ethyl 5-methoxy-6-phenylmethoxy-1,3-benzothiazole-2-carboxylate

C18H17NO4S — CID 135031458

IUPACethyl 5-methoxy-6-phenylmethoxy-1,3-benzothiazole-2-carboxylate
SMILESCCOC(=O)c1nc2cc(OC)c(OCc3ccccc3)cc2s1
InChIInChI=1S/C18H17NO4S/c1-3-22-18(20)17-19-13-9-14(21-2)15(10-16(13)24-17)23-11-12-7-5-4-6-8-12/h4-10H,3,11H2,1-2H3
InChIKeyYELLCZMGGKFXSC-UHFFFAOYSA-N
MW343.40 g/mol
LogP4.06
Rot. Bonds6

About ethyl 5-methoxy-6-phenylmethoxy-1,3-benzothiazole-2-carboxylate

ethyl 5-methoxy-6-phenylmethoxy-1,3-benzothiazole-2-carboxylate (PubChem CID 135031458) has the molecular formula C18H17NO4S and a molecular weight of 343.40 g/mol. Its IUPAC name is ethyl 5-methoxy-6-phenylmethoxy-1,3-benzothiazole-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-methoxy-6-phenylmethoxy-1,3-benzothiazole-2-carboxylate
PubChem CID135031458
Molecular FormulaC18H17NO4S
Molecular Weight343.40 g/mol
Exact Mass343.09
IUPAC Nameethyl 5-methoxy-6-phenylmethoxy-1,3-benzothiazole-2-carboxylate
SMILESCCOC(=O)c1nc2cc(OC)c(OCc3ccccc3)cc2s1
InChIInChI=1S/C18H17NO4S/c1-3-22-18(20)17-19-13-9-14(21-2)15(10-16(13)24-17)23-11-12-7-5-4-6-8-12/h4-10H,3,11H2,1-2H3
InChIKeyYELLCZMGGKFXSC-UHFFFAOYSA-N
XLogP4.06
TPSA57.65 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.40
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[6-[(4-methoxy-3-phenylmethoxyphenyl)methylamino]-1,3-benzothiazol-2-yl]-2-oxoacetamide
CID 44515034
ethyl 6-methoxy-7-phenylmethoxy-3,4-dihydroisoquinoline-1-carboxylate
CID 134869084
ethyl 2-methoxy-4-phenylmethoxybenzoate
CID 162133718
benzyl 3-methyl-6,7-bis(phenylmethoxy)quinoxaline-2-carboxylate
CID 86747625
ethyl 3-(3-methoxy-4-phenylmethoxyphenyl)-1,2-oxazole-5-carboxylate
CID 1154159
ethyl 4-methoxy-3-(pyridin-3-ylmethoxy)benzoate
CID 91682546
4-ethoxycarbonyl-2,5-bis(phenylmethoxy)benzoic acid
CID 156760748
ethyl 4-phenylmethoxynaphthalene-2-carboxylate
CID 22127020
methyl 7-methoxy-6-phenylmethoxynaphthalene-1-carboxylate
CID 151132747
4-methoxy-3-phenylmethoxybenzamide
CID 22467475
1-benzyl-3-(5,6-dimethoxy-1,3-benzothiazol-2-yl)urea
CID 121081082
N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2-phenylacetamide
CID 43958972

Frequently Asked Questions

What is the IUPAC name of ethyl 5-methoxy-6-phenylmethoxy-1,3-benzothiazole-2-carboxylate?
The IUPAC name of ethyl 5-methoxy-6-phenylmethoxy-1,3-benzothiazole-2-carboxylate (CID 135031458) is ethyl 5-methoxy-6-phenylmethoxy-1,3-benzothiazole-2-carboxylate.
What is the SMILES notation for ethyl 5-methoxy-6-phenylmethoxy-1,3-benzothiazole-2-carboxylate?
The canonical SMILES for ethyl 5-methoxy-6-phenylmethoxy-1,3-benzothiazole-2-carboxylate is CCOC(=O)c1nc2cc(OC)c(OCc3ccccc3)cc2s1.
What is the InChIKey of ethyl 5-methoxy-6-phenylmethoxy-1,3-benzothiazole-2-carboxylate?
The InChIKey is YELLCZMGGKFXSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO4S/c1-3-22-18(20)17-19-13-9-14(21-2)15(10-16(13)24-17)23-11-12-7-5-4-6-8-12/h4-10H,3,11H2,1-2H3.
What are the key properties of ethyl 5-methoxy-6-phenylmethoxy-1,3-benzothiazole-2-carboxylate?
ethyl 5-methoxy-6-phenylmethoxy-1,3-benzothiazole-2-carboxylate has a molecular weight of 343.40 g/mol, XLogP of 4.06, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-methoxy-6-phenylmethoxy-1,3-benzothiazole-2-carboxylate is sourced from PubChem (CID 135031458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).