benzyl N-[4-(2-amino-1,3-benzothiazol-6-yl)-3,4-dihydroxybutyl]carbamate

C19H21N3O4S — CID 171888625

IUPACbenzyl N-[4-(2-amino-1,3-benzothiazol-6-yl)-3,4-dihydroxybutyl]carbamate
SMILESNc1nc2ccc(C(O)C(O)CCNC(=O)OCc3ccccc3)cc2s1
InChIInChI=1S/C19H21N3O4S/c20-18-22-14-7-6-13(10-16(14)27-18)17(24)15(23)8-9-21-19(25)26-11-12-4-2-1-3-5-12/h1-7,10,15,17,23-24H,8-9,11H2,(H2,20,22)(H,21,25)
InChIKeyDYWYBUYPZCJSLP-UHFFFAOYSA-N
MW387.46 g/mol
LogP2.59
Rot. Bonds7

About benzyl N-[4-(2-amino-1,3-benzothiazol-6-yl)-3,4-dihydroxybutyl]carbamate

benzyl N-[4-(2-amino-1,3-benzothiazol-6-yl)-3,4-dihydroxybutyl]carbamate (PubChem CID 171888625) has the molecular formula C19H21N3O4S and a molecular weight of 387.46 g/mol. Its IUPAC name is benzyl N-[4-(2-amino-1,3-benzothiazol-6-yl)-3,4-dihydroxybutyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[4-(2-amino-1,3-benzothiazol-6-yl)-3,4-dihydroxybutyl]carbamate
PubChem CID171888625
Molecular FormulaC19H21N3O4S
Molecular Weight387.46 g/mol
Exact Mass387.13
IUPAC Namebenzyl N-[4-(2-amino-1,3-benzothiazol-6-yl)-3,4-dihydroxybutyl]carbamate
SMILESNc1nc2ccc(C(O)C(O)CCNC(=O)OCc3ccccc3)cc2s1
InChIInChI=1S/C19H21N3O4S/c20-18-22-14-7-6-13(10-16(14)27-18)17(24)15(23)8-9-21-19(25)26-11-12-4-2-1-3-5-12/h1-7,10,15,17,23-24H,8-9,11H2,(H2,20,22)(H,21,25)
InChIKeyDYWYBUYPZCJSLP-UHFFFAOYSA-N
XLogP2.59
TPSA117.70 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.46
LogP ≤ 52.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

benzyl N-[3-(2-amino-1,3-benzothiazol-6-yl)-2,3-dihydroxypropyl]carbamate
CID 171856122
benzyl N-(3,4-dihydroxy-4-pyrimidin-5-ylbutyl)carbamate
CID 171887825
benzyl N-[4-(3-bromophenyl)-3,4-dihydroxybutyl]carbamate
CID 171889475
benzyl N-[4-[3-(difluoromethyl)phenyl]-3,4-dihydroxybutyl]carbamate
CID 171888269
benzyl N-[4-[4-amino-3-(hydroxymethyl)phenyl]-3,4-dihydroxybutyl]carbamate
CID 171888534
9H-fluoren-9-ylmethyl N-[4-(2-amino-1,3-benzothiazol-5-yl)-3,4-dihydroxybutyl]carbamate
CID 171886832
benzyl N-[4-(3-chloro-4-methylphenyl)-3,4-dihydroxybutyl]carbamate
CID 171887966
benzyl N-[4-(1,3-dioxo-2-benzofuran-5-yl)-3,4-dihydroxybutyl]carbamate
CID 171889172
benzyl N-[4-(3-bromo-4-methylphenyl)-3,4-dihydroxybutyl]carbamate
CID 171889497
5-[1,2-dihydroxy-4-(phenylmethoxycarbonylamino)butyl]pyridine-2-carboxylic acid
CID 171888514
5-[1,2-dihydroxy-4-(phenylmethoxycarbonylamino)butyl]-2-fluorobenzoic acid
CID 171888685
benzyl N-[4-(2-bromo-4-pyridinyl)-3,4-dihydroxybutyl]carbamate
CID 171889486

Frequently Asked Questions

What is the IUPAC name of benzyl N-[4-(2-amino-1,3-benzothiazol-6-yl)-3,4-dihydroxybutyl]carbamate?
The IUPAC name of benzyl N-[4-(2-amino-1,3-benzothiazol-6-yl)-3,4-dihydroxybutyl]carbamate (CID 171888625) is benzyl N-[4-(2-amino-1,3-benzothiazol-6-yl)-3,4-dihydroxybutyl]carbamate.
What is the SMILES notation for benzyl N-[4-(2-amino-1,3-benzothiazol-6-yl)-3,4-dihydroxybutyl]carbamate?
The canonical SMILES for benzyl N-[4-(2-amino-1,3-benzothiazol-6-yl)-3,4-dihydroxybutyl]carbamate is Nc1nc2ccc(C(O)C(O)CCNC(=O)OCc3ccccc3)cc2s1.
What is the InChIKey of benzyl N-[4-(2-amino-1,3-benzothiazol-6-yl)-3,4-dihydroxybutyl]carbamate?
The InChIKey is DYWYBUYPZCJSLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O4S/c20-18-22-14-7-6-13(10-16(14)27-18)17(24)15(23)8-9-21-19(25)26-11-12-4-2-1-3-5-12/h1-7,10,15,17,23-24H,8-9,11H2,(H2,20,22)(H,21,25).
What are the key properties of benzyl N-[4-(2-amino-1,3-benzothiazol-6-yl)-3,4-dihydroxybutyl]carbamate?
benzyl N-[4-(2-amino-1,3-benzothiazol-6-yl)-3,4-dihydroxybutyl]carbamate has a molecular weight of 387.46 g/mol, XLogP of 2.59, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[4-(2-amino-1,3-benzothiazol-6-yl)-3,4-dihydroxybutyl]carbamate is sourced from PubChem (CID 171888625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).