methyl 4-[6-(1-hydroxybutyl)-1,3-benzothiazol-2-yl]benzoate

C19H19NO3S — CID 89482246

IUPACmethyl 4-[6-(1-hydroxybutyl)-1,3-benzothiazol-2-yl]benzoate
SMILESCCCC(O)c1ccc2nc(-c3ccc(C(=O)OC)cc3)sc2c1
InChIInChI=1S/C19H19NO3S/c1-3-4-16(21)14-9-10-15-17(11-14)24-18(20-15)12-5-7-13(8-6-12)19(22)23-2/h5-11,16,21H,3-4H2,1-2H3
InChIKeyGKGCSWOVRQOTPJ-UHFFFAOYSA-N
MW341.43 g/mol
LogP4.58
Rot. Bonds5

About methyl 4-[6-(1-hydroxybutyl)-1,3-benzothiazol-2-yl]benzoate

methyl 4-[6-(1-hydroxybutyl)-1,3-benzothiazol-2-yl]benzoate (PubChem CID 89482246) has the molecular formula C19H19NO3S and a molecular weight of 341.43 g/mol. Its IUPAC name is methyl 4-[6-(1-hydroxybutyl)-1,3-benzothiazol-2-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[6-(1-hydroxybutyl)-1,3-benzothiazol-2-yl]benzoate
PubChem CID89482246
Molecular FormulaC19H19NO3S
Molecular Weight341.43 g/mol
Exact Mass341.11
IUPAC Namemethyl 4-[6-(1-hydroxybutyl)-1,3-benzothiazol-2-yl]benzoate
SMILESCCCC(O)c1ccc2nc(-c3ccc(C(=O)OC)cc3)sc2c1
InChIInChI=1S/C19H19NO3S/c1-3-4-16(21)14-9-10-15-17(11-14)24-18(20-15)12-5-7-13(8-6-12)19(22)23-2/h5-11,16,21H,3-4H2,1-2H3
InChIKeyGKGCSWOVRQOTPJ-UHFFFAOYSA-N
XLogP4.58
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.43
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 3-(6-hydroxy-1,3-benzothiazol-2-yl)benzoate
CID 58138527
prop-2-ynyl 2-(4-prop-2-ynoxycarbonylphenyl)-1,3-benzothiazole-6-carboxylate
CID 95909734
methyl 4-[(1S)-2-amino-1-hydroxyethyl]benzoate
CID 94590796
ethyl 2-pyridin-4-yl-1,3-benzothiazole-6-carboxylate
CID 95909727
methyl 2-butylsulfanyl-1,3-benzothiazole-6-carboxylate
CID 57414563
methyl 4-[(2-amino-1,3-benzothiazol-6-yl)sulfanylmethyl]benzoate
CID 155564568
methyl 4-[5-(4-methoxycarbonylphenyl)-1,3,4-thiadiazol-2-yl]benzoate
CID 131710035
tert-butyl N-[4-[6-(1-butoxyethyl)-1,3-benzothiazol-2-yl]phenyl]-N-methylcarbamate
CID 155151124
methyl 3-[[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]sulfanylmethyl]benzoate
CID 166934660
ethyl 4-(1-hydroxybutyl)benzoate
CID 67981039
methyl 2-chloro-4-[6-(2-ethyl-1-imidazol-1-ylbutyl)-1,3-benzothiazol-2-yl]benzoate
CID 54761534
methyl 4-(4-hydroxy-5-methyl-1,3-thiazol-2-yl)benzoate
CID 1474031

Frequently Asked Questions

What is the IUPAC name of methyl 4-[6-(1-hydroxybutyl)-1,3-benzothiazol-2-yl]benzoate?
The IUPAC name of methyl 4-[6-(1-hydroxybutyl)-1,3-benzothiazol-2-yl]benzoate (CID 89482246) is methyl 4-[6-(1-hydroxybutyl)-1,3-benzothiazol-2-yl]benzoate.
What is the SMILES notation for methyl 4-[6-(1-hydroxybutyl)-1,3-benzothiazol-2-yl]benzoate?
The canonical SMILES for methyl 4-[6-(1-hydroxybutyl)-1,3-benzothiazol-2-yl]benzoate is CCCC(O)c1ccc2nc(-c3ccc(C(=O)OC)cc3)sc2c1.
What is the InChIKey of methyl 4-[6-(1-hydroxybutyl)-1,3-benzothiazol-2-yl]benzoate?
The InChIKey is GKGCSWOVRQOTPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO3S/c1-3-4-16(21)14-9-10-15-17(11-14)24-18(20-15)12-5-7-13(8-6-12)19(22)23-2/h5-11,16,21H,3-4H2,1-2H3.
What are the key properties of methyl 4-[6-(1-hydroxybutyl)-1,3-benzothiazol-2-yl]benzoate?
methyl 4-[6-(1-hydroxybutyl)-1,3-benzothiazol-2-yl]benzoate has a molecular weight of 341.43 g/mol, XLogP of 4.58, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[6-(1-hydroxybutyl)-1,3-benzothiazol-2-yl]benzoate is sourced from PubChem (CID 89482246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).