5-chloro-2-methyl-3H-1,2-benzothiazole;2-methyl-1,3-benzothiazole

C16H15ClN2S2 — CID 157424688

IUPAC5-chloro-2-methyl-3H-1,2-benzothiazole;2-methyl-1,3-benzothiazole
SMILESCN1Cc2cc(Cl)ccc2S1.Cc1nc2ccccc2s1
InChIInChI=1S/C8H8ClNS.C8H7NS/c1-10-5-6-4-7(9)2-3-8(6)11-10;1-6-9-7-4-2-3-5-8(7)10-6/h2-4H,5H2,1H3;2-5H,1H3
InChIKeyBPVAQMQSHPWQGN-UHFFFAOYSA-N
MW334.90 g/mol
LogP5.40
Rot. Bonds

About 5-chloro-2-methyl-3H-1,2-benzothiazole;2-methyl-1,3-benzothiazole

5-chloro-2-methyl-3H-1,2-benzothiazole;2-methyl-1,3-benzothiazole (PubChem CID 157424688) has the molecular formula C16H15ClN2S2 and a molecular weight of 334.90 g/mol. Its IUPAC name is 5-chloro-2-methyl-3H-1,2-benzothiazole;2-methyl-1,3-benzothiazole.

Molecular Properties

Compound Name5-chloro-2-methyl-3H-1,2-benzothiazole;2-methyl-1,3-benzothiazole
PubChem CID157424688
Molecular FormulaC16H15ClN2S2
Molecular Weight334.90 g/mol
Exact Mass334.04
IUPAC Name5-chloro-2-methyl-3H-1,2-benzothiazole;2-methyl-1,3-benzothiazole
SMILESCN1Cc2cc(Cl)ccc2S1.Cc1nc2ccccc2s1
InChIInChI=1S/C8H8ClNS.C8H7NS/c1-10-5-6-4-7(9)2-3-8(6)11-10;1-6-9-7-4-2-3-5-8(7)10-6/h2-4H,5H2,1H3;2-5H,1H3
InChIKeyBPVAQMQSHPWQGN-UHFFFAOYSA-N
XLogP5.40
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.90
LogP ≤ 55.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-methyl-3H-1,2-benzothiazole;2-methyl-1,3-benzothiazole?
The IUPAC name of 5-chloro-2-methyl-3H-1,2-benzothiazole;2-methyl-1,3-benzothiazole (CID 157424688) is 5-chloro-2-methyl-3H-1,2-benzothiazole;2-methyl-1,3-benzothiazole.
What is the SMILES notation for 5-chloro-2-methyl-3H-1,2-benzothiazole;2-methyl-1,3-benzothiazole?
The canonical SMILES for 5-chloro-2-methyl-3H-1,2-benzothiazole;2-methyl-1,3-benzothiazole is CN1Cc2cc(Cl)ccc2S1.Cc1nc2ccccc2s1.
What is the InChIKey of 5-chloro-2-methyl-3H-1,2-benzothiazole;2-methyl-1,3-benzothiazole?
The InChIKey is BPVAQMQSHPWQGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8ClNS.C8H7NS/c1-10-5-6-4-7(9)2-3-8(6)11-10;1-6-9-7-4-2-3-5-8(7)10-6/h2-4H,5H2,1H3;2-5H,1H3.
What are the key properties of 5-chloro-2-methyl-3H-1,2-benzothiazole;2-methyl-1,3-benzothiazole?
5-chloro-2-methyl-3H-1,2-benzothiazole;2-methyl-1,3-benzothiazole has a molecular weight of 334.90 g/mol, XLogP of 5.40, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-methyl-3H-1,2-benzothiazole;2-methyl-1,3-benzothiazole is sourced from PubChem (CID 157424688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).