(2-bromo-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl)carbamic acid

C8H9BrN2O2S — CID 118431128

IUPAC(2-bromo-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl)carbamic acid
SMILESO=C(O)NC1CCc2nc(Br)sc2C1
InChIInChI=1S/C8H9BrN2O2S/c9-7-11-5-2-1-4(10-8(12)13)3-6(5)14-7/h4,10H,1-3H2,(H,12,13)
InChIKeyIPGHEBVCPLJOAR-UHFFFAOYSA-N
MW277.14 g/mol
LogP2.03
Rot. Bonds1

About (2-bromo-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl)carbamic acid

(2-bromo-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl)carbamic acid (PubChem CID 118431128) has the molecular formula C8H9BrN2O2S and a molecular weight of 277.14 g/mol. Its IUPAC name is (2-bromo-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl)carbamic acid.

Molecular Properties

Compound Name(2-bromo-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl)carbamic acid
PubChem CID118431128
Molecular FormulaC8H9BrN2O2S
Molecular Weight277.14 g/mol
Exact Mass275.96
IUPAC Name(2-bromo-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl)carbamic acid
SMILESO=C(O)NC1CCc2nc(Br)sc2C1
InChIInChI=1S/C8H9BrN2O2S/c9-7-11-5-2-1-4(10-8(12)13)3-6(5)14-7/h4,10H,1-3H2,(H,12,13)
InChIKeyIPGHEBVCPLJOAR-UHFFFAOYSA-N
XLogP2.03
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.14
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2-bromo-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl)carbamic acid?
The IUPAC name of (2-bromo-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl)carbamic acid (CID 118431128) is (2-bromo-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl)carbamic acid.
What is the SMILES notation for (2-bromo-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl)carbamic acid?
The canonical SMILES for (2-bromo-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl)carbamic acid is O=C(O)NC1CCc2nc(Br)sc2C1.
What is the InChIKey of (2-bromo-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl)carbamic acid?
The InChIKey is IPGHEBVCPLJOAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9BrN2O2S/c9-7-11-5-2-1-4(10-8(12)13)3-6(5)14-7/h4,10H,1-3H2,(H,12,13).
What are the key properties of (2-bromo-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl)carbamic acid?
(2-bromo-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl)carbamic acid has a molecular weight of 277.14 g/mol, XLogP of 2.03, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromo-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl)carbamic acid is sourced from PubChem (CID 118431128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).