1,3-benzothiazol-2-ylmethyl (2S)-5-chloro-2,3-dihydro-1-benzofuran-2-carboxylate

C17H12ClNO3S — CID 40765303

IUPAC1,3-benzothiazol-2-ylmethyl (2S)-5-chloro-2,3-dihydro-1-benzofuran-2-carboxylate
SMILESO=C(OCc1nc2ccccc2s1)[C@@H]1Cc2cc(Cl)ccc2O1
InChIInChI=1S/C17H12ClNO3S/c18-11-5-6-13-10(7-11)8-14(22-13)17(20)21-9-16-19-12-3-1-2-4-15(12)23-16/h1-7,14H,8-9H2/t14-/m0/s1
InChIKeyDFQYGELMMUMTSF-AWEZNQCLSA-N
MW345.81 g/mol
LogP4.00
Rot. Bonds3

About 1,3-benzothiazol-2-ylmethyl (2S)-5-chloro-2,3-dihydro-1-benzofuran-2-carboxylate

1,3-benzothiazol-2-ylmethyl (2S)-5-chloro-2,3-dihydro-1-benzofuran-2-carboxylate (PubChem CID 40765303) has the molecular formula C17H12ClNO3S and a molecular weight of 345.81 g/mol. Its IUPAC name is 1,3-benzothiazol-2-ylmethyl (2S)-5-chloro-2,3-dihydro-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Name1,3-benzothiazol-2-ylmethyl (2S)-5-chloro-2,3-dihydro-1-benzofuran-2-carboxylate
PubChem CID40765303
Molecular FormulaC17H12ClNO3S
Molecular Weight345.81 g/mol
Exact Mass345.02
IUPAC Name1,3-benzothiazol-2-ylmethyl (2S)-5-chloro-2,3-dihydro-1-benzofuran-2-carboxylate
SMILESO=C(OCc1nc2ccccc2s1)[C@@H]1Cc2cc(Cl)ccc2O1
InChIInChI=1S/C17H12ClNO3S/c18-11-5-6-13-10(7-11)8-14(22-13)17(20)21-9-16-19-12-3-1-2-4-15(12)23-16/h1-7,14H,8-9H2/t14-/m0/s1
InChIKeyDFQYGELMMUMTSF-AWEZNQCLSA-N
XLogP4.00
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.81
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methanone
CID 55413465
1,3-benzothiazol-2-ylmethyl 2,5-dichlorobenzoate
CID 2398017
(4-carbamoylphenyl)methyl 5-chloro-2,3-dihydro-1-benzofuran-2-carboxylate
CID 47014381
1,3-benzothiazol-2-ylmethyl 2-amino-4-chlorobenzoate
CID 2369518
1,3-benzothiazol-2-ylmethyl 4-chloropyridine-2-carboxylate
CID 8804286
1,3-benzothiazol-2-ylmethyl cyclobutanecarboxylate
CID 78760113
5-chloro-2,3-dihydro-1-benzofuran-2-carboxamide
CID 42920084
1,3-benzothiazol-2-ylmethyl 2-(3-chlorophenoxy)acetate
CID 7803684
1,3-benzothiazol-2-ylmethyl (2R)-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxylate
CID 2429308
1,3-benzothiazol-2-ylmethyl 3-(3-chlorophenyl)prop-2-enoate
CID 3405700
1-(5-chloro-2,3-dihydro-1-benzofuran-2-yl)ethanone
CID 67297085
1,3-benzothiazol-2-ylmethyl 1-(1,3-benzoxazol-2-yl)piperidine-4-carboxylate
CID 16593464

Frequently Asked Questions

What is the IUPAC name of 1,3-benzothiazol-2-ylmethyl (2S)-5-chloro-2,3-dihydro-1-benzofuran-2-carboxylate?
The IUPAC name of 1,3-benzothiazol-2-ylmethyl (2S)-5-chloro-2,3-dihydro-1-benzofuran-2-carboxylate (CID 40765303) is 1,3-benzothiazol-2-ylmethyl (2S)-5-chloro-2,3-dihydro-1-benzofuran-2-carboxylate.
What is the SMILES notation for 1,3-benzothiazol-2-ylmethyl (2S)-5-chloro-2,3-dihydro-1-benzofuran-2-carboxylate?
The canonical SMILES for 1,3-benzothiazol-2-ylmethyl (2S)-5-chloro-2,3-dihydro-1-benzofuran-2-carboxylate is O=C(OCc1nc2ccccc2s1)[C@@H]1Cc2cc(Cl)ccc2O1.
What is the InChIKey of 1,3-benzothiazol-2-ylmethyl (2S)-5-chloro-2,3-dihydro-1-benzofuran-2-carboxylate?
The InChIKey is DFQYGELMMUMTSF-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H12ClNO3S/c18-11-5-6-13-10(7-11)8-14(22-13)17(20)21-9-16-19-12-3-1-2-4-15(12)23-16/h1-7,14H,8-9H2/t14-/m0/s1.
What are the key properties of 1,3-benzothiazol-2-ylmethyl (2S)-5-chloro-2,3-dihydro-1-benzofuran-2-carboxylate?
1,3-benzothiazol-2-ylmethyl (2S)-5-chloro-2,3-dihydro-1-benzofuran-2-carboxylate has a molecular weight of 345.81 g/mol, XLogP of 4.00, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzothiazol-2-ylmethyl (2S)-5-chloro-2,3-dihydro-1-benzofuran-2-carboxylate is sourced from PubChem (CID 40765303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).