methyl N-[7-(2-bromo-1-hydroxypropyl)-4-methoxy-1,3-benzothiazol-2-yl]carbamate

C13H15BrN2O4S — CID 86584928

IUPACmethyl N-[7-(2-bromo-1-hydroxypropyl)-4-methoxy-1,3-benzothiazol-2-yl]carbamate
SMILESCOC(=O)Nc1nc2c(OC)ccc(C(O)C(C)Br)c2s1
InChIInChI=1S/C13H15BrN2O4S/c1-6(14)10(17)7-4-5-8(19-2)9-11(7)21-12(15-9)16-13(18)20-3/h4-6,10,17H,1-3H3,(H,15,16,18)
InChIKeyAWBZWEMQMDNDNG-UHFFFAOYSA-N
MW375.24 g/mol
LogP3.30
Rot. Bonds4

About methyl N-[7-(2-bromo-1-hydroxypropyl)-4-methoxy-1,3-benzothiazol-2-yl]carbamate

methyl N-[7-(2-bromo-1-hydroxypropyl)-4-methoxy-1,3-benzothiazol-2-yl]carbamate (PubChem CID 86584928) has the molecular formula C13H15BrN2O4S and a molecular weight of 375.24 g/mol. Its IUPAC name is methyl N-[7-(2-bromo-1-hydroxypropyl)-4-methoxy-1,3-benzothiazol-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[7-(2-bromo-1-hydroxypropyl)-4-methoxy-1,3-benzothiazol-2-yl]carbamate
PubChem CID86584928
Molecular FormulaC13H15BrN2O4S
Molecular Weight375.24 g/mol
Exact Mass373.99
IUPAC Namemethyl N-[7-(2-bromo-1-hydroxypropyl)-4-methoxy-1,3-benzothiazol-2-yl]carbamate
SMILESCOC(=O)Nc1nc2c(OC)ccc(C(O)C(C)Br)c2s1
InChIInChI=1S/C13H15BrN2O4S/c1-6(14)10(17)7-4-5-8(19-2)9-11(7)21-12(15-9)16-13(18)20-3/h4-6,10,17H,1-3H3,(H,15,16,18)
InChIKeyAWBZWEMQMDNDNG-UHFFFAOYSA-N
XLogP3.30
TPSA80.68 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.24
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

methyl N-[7-(2-bromopropanoyl)-4,5,6-trimethyl-1,3-benzothiazol-2-yl]carbamate
CID 22970766
N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)cyclopropanecarboxamide
CID 2150738
methyl N-[4-methoxy-7-(pyridin-2-ylmethylamino)-1,3-benzothiazol-2-yl]carbamate
CID 86589018
N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-4-methoxybenzamide
CID 7172907
N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)benzamide
CID 7192494
methyl N-[7-(3,4-dihydro-2H-pyran-6-yl)-4-methoxy-1,3-benzothiazol-2-yl]carbamate
CID 86588851
1-benzhydryl-3-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)urea
CID 121082762
1-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)urea
CID 121082501
1-(3,5-dimethylphenyl)-3-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)urea
CID 121081034
2-[(4-methoxy-7-phenyl-1,3-benzothiazol-2-yl)amino]-2-oxoacetic acid
CID 22283377
butyl N-(7-iodo-4-methoxy-1,3-benzothiazol-2-yl)carbamate
CID 88987982
2,6-dimethoxy-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)benzamide
CID 7193103

Frequently Asked Questions

What is the IUPAC name of methyl N-[7-(2-bromo-1-hydroxypropyl)-4-methoxy-1,3-benzothiazol-2-yl]carbamate?
The IUPAC name of methyl N-[7-(2-bromo-1-hydroxypropyl)-4-methoxy-1,3-benzothiazol-2-yl]carbamate (CID 86584928) is methyl N-[7-(2-bromo-1-hydroxypropyl)-4-methoxy-1,3-benzothiazol-2-yl]carbamate.
What is the SMILES notation for methyl N-[7-(2-bromo-1-hydroxypropyl)-4-methoxy-1,3-benzothiazol-2-yl]carbamate?
The canonical SMILES for methyl N-[7-(2-bromo-1-hydroxypropyl)-4-methoxy-1,3-benzothiazol-2-yl]carbamate is COC(=O)Nc1nc2c(OC)ccc(C(O)C(C)Br)c2s1.
What is the InChIKey of methyl N-[7-(2-bromo-1-hydroxypropyl)-4-methoxy-1,3-benzothiazol-2-yl]carbamate?
The InChIKey is AWBZWEMQMDNDNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN2O4S/c1-6(14)10(17)7-4-5-8(19-2)9-11(7)21-12(15-9)16-13(18)20-3/h4-6,10,17H,1-3H3,(H,15,16,18).
What are the key properties of methyl N-[7-(2-bromo-1-hydroxypropyl)-4-methoxy-1,3-benzothiazol-2-yl]carbamate?
methyl N-[7-(2-bromo-1-hydroxypropyl)-4-methoxy-1,3-benzothiazol-2-yl]carbamate has a molecular weight of 375.24 g/mol, XLogP of 3.30, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[7-(2-bromo-1-hydroxypropyl)-4-methoxy-1,3-benzothiazol-2-yl]carbamate is sourced from PubChem (CID 86584928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).