1-chloro-3-[(2-ethyl-1,3-benzothiazol-6-yl)amino]propan-2-ol

C12H15ClN2OS — CID 168638641

IUPAC1-chloro-3-[(2-ethyl-1,3-benzothiazol-6-yl)amino]propan-2-ol
SMILESCCc1nc2ccc(NCC(O)CCl)cc2s1
InChIInChI=1S/C12H15ClN2OS/c1-2-12-15-10-4-3-8(5-11(10)17-12)14-7-9(16)6-13/h3-5,9,14,16H,2,6-7H2,1H3
InChIKeyRRPZNWYSRWOUBP-UHFFFAOYSA-N
MW270.79 g/mol
LogP2.87
Rot. Bonds5

About 1-chloro-3-[(2-ethyl-1,3-benzothiazol-6-yl)amino]propan-2-ol

1-chloro-3-[(2-ethyl-1,3-benzothiazol-6-yl)amino]propan-2-ol (PubChem CID 168638641) has the molecular formula C12H15ClN2OS and a molecular weight of 270.79 g/mol. Its IUPAC name is 1-chloro-3-[(2-ethyl-1,3-benzothiazol-6-yl)amino]propan-2-ol.

Molecular Properties

Compound Name1-chloro-3-[(2-ethyl-1,3-benzothiazol-6-yl)amino]propan-2-ol
PubChem CID168638641
Molecular FormulaC12H15ClN2OS
Molecular Weight270.79 g/mol
Exact Mass270.06
IUPAC Name1-chloro-3-[(2-ethyl-1,3-benzothiazol-6-yl)amino]propan-2-ol
SMILESCCc1nc2ccc(NCC(O)CCl)cc2s1
InChIInChI=1S/C12H15ClN2OS/c1-2-12-15-10-4-3-8(5-11(10)17-12)14-7-9(16)6-13/h3-5,9,14,16H,2,6-7H2,1H3
InChIKeyRRPZNWYSRWOUBP-UHFFFAOYSA-N
XLogP2.87
TPSA45.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.79
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[6-[(3-chloro-2-hydroxypropyl)amino]-1,3-benzothiazol-2-yl]phenol
CID 168639126
N-(2-ethyl-1,3-benzothiazol-6-yl)ethanesulfonamide
CID 30153017
3-[(2-propan-2-ylsulfonyl-1,3-benzothiazol-6-yl)amino]propane-1,2-diol
CID 168595171
2-ethyl-6-methyl-1,3-benzothiazole
CID 22899424
1-chloro-3-[[2-(2-methylpropyl)-3H-benzimidazol-5-yl]amino]propan-2-ol
CID 168639641
6-tert-butyl-2-ethyl-1,3-benzothiazole;ethane
CID 142320199
1-[(1S)-1-(4-chlorophenyl)ethyl]-3-(2-ethyl-1,3-benzothiazol-6-yl)thiourea
CID 100567041
1-(2-ethyl-1,3-benzothiazol-6-yl)-3-[(1S)-1-phenylethyl]thiourea
CID 100566727
1-[(4-chlorophenyl)methyl]-3-(2-ethyl-1,3-benzothiazol-6-yl)thiourea
CID 100566690
1-(2-ethyl-1,3-benzothiazol-6-yl)-3-(1-methoxypropan-2-yl)thiourea
CID 133203198
2-[2-(1,3-benzothiazol-2-yl)ethenyl]-5-[(3-chloro-2-hydroxypropyl)amino]benzenesulfonic acid
CID 168639612
1-(2-ethyl-1,3-benzothiazol-6-yl)-3-[(2R)-4-phenylbutan-2-yl]thiourea
CID 100566959

Frequently Asked Questions

What is the IUPAC name of 1-chloro-3-[(2-ethyl-1,3-benzothiazol-6-yl)amino]propan-2-ol?
The IUPAC name of 1-chloro-3-[(2-ethyl-1,3-benzothiazol-6-yl)amino]propan-2-ol (CID 168638641) is 1-chloro-3-[(2-ethyl-1,3-benzothiazol-6-yl)amino]propan-2-ol.
What is the SMILES notation for 1-chloro-3-[(2-ethyl-1,3-benzothiazol-6-yl)amino]propan-2-ol?
The canonical SMILES for 1-chloro-3-[(2-ethyl-1,3-benzothiazol-6-yl)amino]propan-2-ol is CCc1nc2ccc(NCC(O)CCl)cc2s1.
What is the InChIKey of 1-chloro-3-[(2-ethyl-1,3-benzothiazol-6-yl)amino]propan-2-ol?
The InChIKey is RRPZNWYSRWOUBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN2OS/c1-2-12-15-10-4-3-8(5-11(10)17-12)14-7-9(16)6-13/h3-5,9,14,16H,2,6-7H2,1H3.
What are the key properties of 1-chloro-3-[(2-ethyl-1,3-benzothiazol-6-yl)amino]propan-2-ol?
1-chloro-3-[(2-ethyl-1,3-benzothiazol-6-yl)amino]propan-2-ol has a molecular weight of 270.79 g/mol, XLogP of 2.87, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-3-[(2-ethyl-1,3-benzothiazol-6-yl)amino]propan-2-ol is sourced from PubChem (CID 168638641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).