3-[6-[(3-chloro-2-hydroxypropyl)amino]-1,3-benzothiazol-2-yl]phenol

C16H15ClN2O2S — CID 168639126

IUPAC3-[6-[(3-chloro-2-hydroxypropyl)amino]-1,3-benzothiazol-2-yl]phenol
SMILESOc1cccc(-c2nc3ccc(NCC(O)CCl)cc3s2)c1
InChIInChI=1S/C16H15ClN2O2S/c17-8-13(21)9-18-11-4-5-14-15(7-11)22-16(19-14)10-2-1-3-12(20)6-10/h1-7,13,18,20-21H,8-9H2
InChIKeyXQYSRIXJGGAGSM-UHFFFAOYSA-N
MW334.83 g/mol
LogP3.68
Rot. Bonds5

About 3-[6-[(3-chloro-2-hydroxypropyl)amino]-1,3-benzothiazol-2-yl]phenol

3-[6-[(3-chloro-2-hydroxypropyl)amino]-1,3-benzothiazol-2-yl]phenol (PubChem CID 168639126) has the molecular formula C16H15ClN2O2S and a molecular weight of 334.83 g/mol. Its IUPAC name is 3-[6-[(3-chloro-2-hydroxypropyl)amino]-1,3-benzothiazol-2-yl]phenol.

Molecular Properties

Compound Name3-[6-[(3-chloro-2-hydroxypropyl)amino]-1,3-benzothiazol-2-yl]phenol
PubChem CID168639126
Molecular FormulaC16H15ClN2O2S
Molecular Weight334.83 g/mol
Exact Mass334.05
IUPAC Name3-[6-[(3-chloro-2-hydroxypropyl)amino]-1,3-benzothiazol-2-yl]phenol
SMILESOc1cccc(-c2nc3ccc(NCC(O)CCl)cc3s2)c1
InChIInChI=1S/C16H15ClN2O2S/c17-8-13(21)9-18-11-4-5-14-15(7-11)22-16(19-14)10-2-1-3-12(20)6-10/h1-7,13,18,20-21H,8-9H2
InChIKeyXQYSRIXJGGAGSM-UHFFFAOYSA-N
XLogP3.68
TPSA65.38 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.83
LogP ≤ 53.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[6-[(3-chloro-2-hydroxypropyl)amino]-1,3-benzothiazol-2-yl]phenol?
The IUPAC name of 3-[6-[(3-chloro-2-hydroxypropyl)amino]-1,3-benzothiazol-2-yl]phenol (CID 168639126) is 3-[6-[(3-chloro-2-hydroxypropyl)amino]-1,3-benzothiazol-2-yl]phenol.
What is the SMILES notation for 3-[6-[(3-chloro-2-hydroxypropyl)amino]-1,3-benzothiazol-2-yl]phenol?
The canonical SMILES for 3-[6-[(3-chloro-2-hydroxypropyl)amino]-1,3-benzothiazol-2-yl]phenol is Oc1cccc(-c2nc3ccc(NCC(O)CCl)cc3s2)c1.
What is the InChIKey of 3-[6-[(3-chloro-2-hydroxypropyl)amino]-1,3-benzothiazol-2-yl]phenol?
The InChIKey is XQYSRIXJGGAGSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClN2O2S/c17-8-13(21)9-18-11-4-5-14-15(7-11)22-16(19-14)10-2-1-3-12(20)6-10/h1-7,13,18,20-21H,8-9H2.
What are the key properties of 3-[6-[(3-chloro-2-hydroxypropyl)amino]-1,3-benzothiazol-2-yl]phenol?
3-[6-[(3-chloro-2-hydroxypropyl)amino]-1,3-benzothiazol-2-yl]phenol has a molecular weight of 334.83 g/mol, XLogP of 3.68, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[(3-chloro-2-hydroxypropyl)amino]-1,3-benzothiazol-2-yl]phenol is sourced from PubChem (CID 168639126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).