5-chloro-2-methyl-1,3-benzothiazole;2,5-dimethyl-1,3-benzothiazole;2,6-dimethyl-1,3-benzothiazole;5-methoxy-2-methyl-1,3-benzothiazole;2-methyl-1,3-benzothiazole

C43H40ClN5OS5 — CID 158244809

IUPAC5-chloro-2-methyl-1,3-benzothiazole;2,5-dimethyl-1,3-benzothiazole;2,6-dimethyl-1,3-benzothiazole;5-methoxy-2-methyl-1,3-benzothiazole;2-methyl-1,3-benzothiazole
SMILESCOc1ccc2sc(C)nc2c1.Cc1ccc2nc(C)sc2c1.Cc1ccc2sc(C)nc2c1.Cc1nc2cc(Cl)ccc2s1.Cc1nc2ccccc2s1
InChIInChI=1S/C9H9NOS.2C9H9NS.C8H6ClNS.C8H7NS/c1-6-10-8-5-7(11-2)3-4-9(8)12-6;1-6-3-4-9-8(5-6)10-7(2)11-9;1-6-3-4-8-9(5-6)11-7(2)10-8;1-5-10-7-4-6(9)2-3-8(7)11-5;1-6-9-7-4-2-3-5-8(7)10-6/h3-5H,1-2H3;2*3-5H,1-2H3;2-4H,1H3;2-5H,1H3
InChIKeyGFZIRMPHRHGUAX-UHFFFAOYSA-N
MW838.62 g/mol
LogP14.30
Rot. Bonds1

About 5-chloro-2-methyl-1,3-benzothiazole;2,5-dimethyl-1,3-benzothiazole;2,6-dimethyl-1,3-benzothiazole;5-methoxy-2-methyl-1,3-benzothiazole;2-methyl-1,3-benzothiazole

5-chloro-2-methyl-1,3-benzothiazole;2,5-dimethyl-1,3-benzothiazole;2,6-dimethyl-1,3-benzothiazole;5-methoxy-2-methyl-1,3-benzothiazole;2-methyl-1,3-benzothiazole (PubChem CID 158244809) has the molecular formula C43H40ClN5OS5 and a molecular weight of 838.62 g/mol. Its IUPAC name is 5-chloro-2-methyl-1,3-benzothiazole;2,5-dimethyl-1,3-benzothiazole;2,6-dimethyl-1,3-benzothiazole;5-methoxy-2-methyl-1,3-benzothiazole;2-methyl-1,3-benzothiazole.

Molecular Properties

Compound Name5-chloro-2-methyl-1,3-benzothiazole;2,5-dimethyl-1,3-benzothiazole;2,6-dimethyl-1,3-benzothiazole;5-methoxy-2-methyl-1,3-benzothiazole;2-methyl-1,3-benzothiazole
PubChem CID158244809
Molecular FormulaC43H40ClN5OS5
Molecular Weight838.62 g/mol
Exact Mass837.15
IUPAC Name5-chloro-2-methyl-1,3-benzothiazole;2,5-dimethyl-1,3-benzothiazole;2,6-dimethyl-1,3-benzothiazole;5-methoxy-2-methyl-1,3-benzothiazole;2-methyl-1,3-benzothiazole
SMILESCOc1ccc2sc(C)nc2c1.Cc1ccc2nc(C)sc2c1.Cc1ccc2sc(C)nc2c1.Cc1nc2cc(Cl)ccc2s1.Cc1nc2ccccc2s1
InChIInChI=1S/C9H9NOS.2C9H9NS.C8H6ClNS.C8H7NS/c1-6-10-8-5-7(11-2)3-4-9(8)12-6;1-6-3-4-9-8(5-6)10-7(2)11-9;1-6-3-4-8-9(5-6)11-7(2)10-8;1-5-10-7-4-6(9)2-3-8(7)11-5;1-6-9-7-4-2-3-5-8(7)10-6/h3-5H,1-2H3;2*3-5H,1-2H3;2-4H,1H3;2-5H,1H3
InChIKeyGFZIRMPHRHGUAX-UHFFFAOYSA-N
XLogP14.30
TPSA73.68 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds1
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500838.62
LogP ≤ 514.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-methyl-1,3-benzothiazole;2,5-dimethyl-1,3-benzothiazole;2,6-dimethyl-1,3-benzothiazole;5-methoxy-2-methyl-1,3-benzothiazole;2-methyl-1,3-benzothiazole?
The IUPAC name of 5-chloro-2-methyl-1,3-benzothiazole;2,5-dimethyl-1,3-benzothiazole;2,6-dimethyl-1,3-benzothiazole;5-methoxy-2-methyl-1,3-benzothiazole;2-methyl-1,3-benzothiazole (CID 158244809) is 5-chloro-2-methyl-1,3-benzothiazole;2,5-dimethyl-1,3-benzothiazole;2,6-dimethyl-1,3-benzothiazole;5-methoxy-2-methyl-1,3-benzothiazole;2-methyl-1,3-benzothiazole.
What is the SMILES notation for 5-chloro-2-methyl-1,3-benzothiazole;2,5-dimethyl-1,3-benzothiazole;2,6-dimethyl-1,3-benzothiazole;5-methoxy-2-methyl-1,3-benzothiazole;2-methyl-1,3-benzothiazole?
The canonical SMILES for 5-chloro-2-methyl-1,3-benzothiazole;2,5-dimethyl-1,3-benzothiazole;2,6-dimethyl-1,3-benzothiazole;5-methoxy-2-methyl-1,3-benzothiazole;2-methyl-1,3-benzothiazole is COc1ccc2sc(C)nc2c1.Cc1ccc2nc(C)sc2c1.Cc1ccc2sc(C)nc2c1.Cc1nc2cc(Cl)ccc2s1.Cc1nc2ccccc2s1.
What is the InChIKey of 5-chloro-2-methyl-1,3-benzothiazole;2,5-dimethyl-1,3-benzothiazole;2,6-dimethyl-1,3-benzothiazole;5-methoxy-2-methyl-1,3-benzothiazole;2-methyl-1,3-benzothiazole?
The InChIKey is GFZIRMPHRHGUAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NOS.2C9H9NS.C8H6ClNS.C8H7NS/c1-6-10-8-5-7(11-2)3-4-9(8)12-6;1-6-3-4-9-8(5-6)10-7(2)11-9;1-6-3-4-8-9(5-6)11-7(2)10-8;1-5-10-7-4-6(9)2-3-8(7)11-5;1-6-9-7-4-2-3-5-8(7)10-6/h3-5H,1-2H3;2*3-5H,1-2H3;2-4H,1H3;2-5H,1H3.
What are the key properties of 5-chloro-2-methyl-1,3-benzothiazole;2,5-dimethyl-1,3-benzothiazole;2,6-dimethyl-1,3-benzothiazole;5-methoxy-2-methyl-1,3-benzothiazole;2-methyl-1,3-benzothiazole?
5-chloro-2-methyl-1,3-benzothiazole;2,5-dimethyl-1,3-benzothiazole;2,6-dimethyl-1,3-benzothiazole;5-methoxy-2-methyl-1,3-benzothiazole;2-methyl-1,3-benzothiazole has a molecular weight of 838.62 g/mol, XLogP of 14.30, 1 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-methyl-1,3-benzothiazole;2,5-dimethyl-1,3-benzothiazole;2,6-dimethyl-1,3-benzothiazole;5-methoxy-2-methyl-1,3-benzothiazole;2-methyl-1,3-benzothiazole is sourced from PubChem (CID 158244809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).