N-(1,3-benzothiazol-2-ylsulfanyl)cyclohexanamine;5-chloro-2-methyl-1,3-benzothiazole;bis(2,5-dimethyl-1,3-benzothiazole);2,6-dimethyl-1,3-benzothiazole;2-methyl-1,3-benzothiazole;2-methyl-1,3-benzothiazol-5-ol;2-methylsulfanyl-1,3-benzothiazole

C72H70ClN9OS10 — CID 161361685

IUPACN-(1,3-benzothiazol-2-ylsulfanyl)cyclohexanamine;5-chloro-2-methyl-1,3-benzothiazole;bis(2,5-dimethyl-1,3-benzothiazole);2,6-dimethyl-1,3-benzothiazole;2-methyl-1,3-benzothiazole;2-methyl-1,3-benzothiazol-5-ol;2-methylsulfanyl-1,3-benzothiazole
SMILESCSc1nc2ccccc2s1.Cc1ccc2nc(C)sc2c1.Cc1ccc2sc(C)nc2c1.Cc1ccc2sc(C)nc2c1.Cc1nc2cc(Cl)ccc2s1.Cc1nc2cc(O)ccc2s1.Cc1nc2ccccc2s1.c1ccc2sc(SNC3CCCCC3)nc2c1
InChIInChI=1S/C13H16N2S2.3C9H9NS.C8H6ClNS.C8H7NOS.C8H7NS2.C8H7NS/c1-2-6-10(7-3-1)15-17-13-14-11-8-4-5-9-12(11)16-13;2*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;1-5-9-7-4-6(10)2-3-8(7)11-5;1-10-8-9-6-4-2-3-5-7(6)11-8;1-6-9-7-4-2-3-5-8(7)10-6/h4-5,8-10,15H,1-3,6-7H2;3*3-5H,1-2H3;2-4H,1H3;2-4,10H,1H3;2-5H,1H3;2-5H,1H3
InChIKeyVPGNELXRTYYQKC-UHFFFAOYSA-N
MW1433.54 g/mol
LogP24.16
Rot. Bonds4

About N-(1,3-benzothiazol-2-ylsulfanyl)cyclohexanamine;5-chloro-2-methyl-1,3-benzothiazole;bis(2,5-dimethyl-1,3-benzothiazole);2,6-dimethyl-1,3-benzothiazole;2-methyl-1,3-benzothiazole;2-methyl-1,3-benzothiazol-5-ol;2-methylsulfanyl-1,3-benzothiazole

N-(1,3-benzothiazol-2-ylsulfanyl)cyclohexanamine;5-chloro-2-methyl-1,3-benzothiazole;bis(2,5-dimethyl-1,3-benzothiazole);2,6-dimethyl-1,3-benzothiazole;2-methyl-1,3-benzothiazole;2-methyl-1,3-benzothiazol-5-ol;2-methylsulfanyl-1,3-benzothiazole (PubChem CID 161361685) has the molecular formula C72H70ClN9OS10 and a molecular weight of 1433.54 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-ylsulfanyl)cyclohexanamine;5-chloro-2-methyl-1,3-benzothiazole;bis(2,5-dimethyl-1,3-benzothiazole);2,6-dimethyl-1,3-benzothiazole;2-methyl-1,3-benzothiazole;2-methyl-1,3-benzothiazol-5-ol;2-methylsulfanyl-1,3-benzothiazole.

Molecular Properties

Compound NameN-(1,3-benzothiazol-2-ylsulfanyl)cyclohexanamine;5-chloro-2-methyl-1,3-benzothiazole;bis(2,5-dimethyl-1,3-benzothiazole);2,6-dimethyl-1,3-benzothiazole;2-methyl-1,3-benzothiazole;2-methyl-1,3-benzothiazol-5-ol;2-methylsulfanyl-1,3-benzothiazole
PubChem CID161361685
Molecular FormulaC72H70ClN9OS10
Molecular Weight1433.54 g/mol
Exact Mass1431.26
IUPAC NameN-(1,3-benzothiazol-2-ylsulfanyl)cyclohexanamine;5-chloro-2-methyl-1,3-benzothiazole;bis(2,5-dimethyl-1,3-benzothiazole);2,6-dimethyl-1,3-benzothiazole;2-methyl-1,3-benzothiazole;2-methyl-1,3-benzothiazol-5-ol;2-methylsulfanyl-1,3-benzothiazole
SMILESCSc1nc2ccccc2s1.Cc1ccc2nc(C)sc2c1.Cc1ccc2sc(C)nc2c1.Cc1ccc2sc(C)nc2c1.Cc1nc2cc(Cl)ccc2s1.Cc1nc2cc(O)ccc2s1.Cc1nc2ccccc2s1.c1ccc2sc(SNC3CCCCC3)nc2c1
InChIInChI=1S/C13H16N2S2.3C9H9NS.C8H6ClNS.C8H7NOS.C8H7NS2.C8H7NS/c1-2-6-10(7-3-1)15-17-13-14-11-8-4-5-9-12(11)16-13;2*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;1-5-9-7-4-6(10)2-3-8(7)11-5;1-10-8-9-6-4-2-3-5-7(6)11-8;1-6-9-7-4-2-3-5-8(7)10-6/h4-5,8-10,15H,1-3,6-7H2;3*3-5H,1-2H3;2-4H,1H3;2-4,10H,1H3;2-5H,1H3;2-5H,1H3
InChIKeyVPGNELXRTYYQKC-UHFFFAOYSA-N
XLogP24.16
TPSA135.38 Ų
H-Bond Donors2
H-Bond Acceptors20
Rotatable Bonds4
Heavy Atoms93
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001433.54
LogP ≤ 524.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

Analyze N-(1,3-benzothiazol-2-ylsulfanyl)cyclohexanamine;5-chloro-2-methyl-1,3-benzothiazole;bis(2,5-dimethyl-1,3-benzothiazole);2,6-dimethyl-1,3-benzothiazole;2-methyl-1,3-benzothiazole;2-methyl-1,3-benzothiazol-5-ol;2-methylsulfanyl-1,3-benzothiazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-ylsulfanyl)cyclohexanamine;5-chloro-2-methyl-1,3-benzothiazole;bis(2,5-dimethyl-1,3-benzothiazole);2,6-dimethyl-1,3-benzothiazole;2-methyl-1,3-benzothiazole;2-methyl-1,3-benzothiazol-5-ol;2-methylsulfanyl-1,3-benzothiazole?
The IUPAC name of N-(1,3-benzothiazol-2-ylsulfanyl)cyclohexanamine;5-chloro-2-methyl-1,3-benzothiazole;bis(2,5-dimethyl-1,3-benzothiazole);2,6-dimethyl-1,3-benzothiazole;2-methyl-1,3-benzothiazole;2-methyl-1,3-benzothiazol-5-ol;2-methylsulfanyl-1,3-benzothiazole (CID 161361685) is N-(1,3-benzothiazol-2-ylsulfanyl)cyclohexanamine;5-chloro-2-methyl-1,3-benzothiazole;bis(2,5-dimethyl-1,3-benzothiazole);2,6-dimethyl-1,3-benzothiazole;2-methyl-1,3-benzothiazole;2-methyl-1,3-benzothiazol-5-ol;2-methylsulfanyl-1,3-benzothiazole.
What is the SMILES notation for N-(1,3-benzothiazol-2-ylsulfanyl)cyclohexanamine;5-chloro-2-methyl-1,3-benzothiazole;bis(2,5-dimethyl-1,3-benzothiazole);2,6-dimethyl-1,3-benzothiazole;2-methyl-1,3-benzothiazole;2-methyl-1,3-benzothiazol-5-ol;2-methylsulfanyl-1,3-benzothiazole?
The canonical SMILES for N-(1,3-benzothiazol-2-ylsulfanyl)cyclohexanamine;5-chloro-2-methyl-1,3-benzothiazole;bis(2,5-dimethyl-1,3-benzothiazole);2,6-dimethyl-1,3-benzothiazole;2-methyl-1,3-benzothiazole;2-methyl-1,3-benzothiazol-5-ol;2-methylsulfanyl-1,3-benzothiazole is CSc1nc2ccccc2s1.Cc1ccc2nc(C)sc2c1.Cc1ccc2sc(C)nc2c1.Cc1ccc2sc(C)nc2c1.Cc1nc2cc(Cl)ccc2s1.Cc1nc2cc(O)ccc2s1.Cc1nc2ccccc2s1.c1ccc2sc(SNC3CCCCC3)nc2c1.
What is the InChIKey of N-(1,3-benzothiazol-2-ylsulfanyl)cyclohexanamine;5-chloro-2-methyl-1,3-benzothiazole;bis(2,5-dimethyl-1,3-benzothiazole);2,6-dimethyl-1,3-benzothiazole;2-methyl-1,3-benzothiazole;2-methyl-1,3-benzothiazol-5-ol;2-methylsulfanyl-1,3-benzothiazole?
The InChIKey is VPGNELXRTYYQKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2S2.3C9H9NS.C8H6ClNS.C8H7NOS.C8H7NS2.C8H7NS/c1-2-6-10(7-3-1)15-17-13-14-11-8-4-5-9-12(11)16-13;2*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;1-5-9-7-4-6(10)2-3-8(7)11-5;1-10-8-9-6-4-2-3-5-7(6)11-8;1-6-9-7-4-2-3-5-8(7)10-6/h4-5,8-10,15H,1-3,6-7H2;3*3-5H,1-2H3;2-4H,1H3;2-4,10H,1H3;2-5H,1H3;2-5H,1H3.
What are the key properties of N-(1,3-benzothiazol-2-ylsulfanyl)cyclohexanamine;5-chloro-2-methyl-1,3-benzothiazole;bis(2,5-dimethyl-1,3-benzothiazole);2,6-dimethyl-1,3-benzothiazole;2-methyl-1,3-benzothiazole;2-methyl-1,3-benzothiazol-5-ol;2-methylsulfanyl-1,3-benzothiazole?
N-(1,3-benzothiazol-2-ylsulfanyl)cyclohexanamine;5-chloro-2-methyl-1,3-benzothiazole;bis(2,5-dimethyl-1,3-benzothiazole);2,6-dimethyl-1,3-benzothiazole;2-methyl-1,3-benzothiazole;2-methyl-1,3-benzothiazol-5-ol;2-methylsulfanyl-1,3-benzothiazole has a molecular weight of 1433.54 g/mol, XLogP of 24.16, 4 rotatable bonds, 2 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzothiazol-2-ylsulfanyl)cyclohexanamine;5-chloro-2-methyl-1,3-benzothiazole;bis(2,5-dimethyl-1,3-benzothiazole);2,6-dimethyl-1,3-benzothiazole;2-methyl-1,3-benzothiazole;2-methyl-1,3-benzothiazol-5-ol;2-methylsulfanyl-1,3-benzothiazole is sourced from PubChem (CID 161361685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).