2-(2-chloro-1,3-thiazol-4-yl)-4,7-dimethyl-1,3-benzothiazole;4,7-dimethyl-2-(1,3-thiazol-2-yl)-1,3-benzothiazole;4,7-dimethyl-2-(1,3-thiazol-4-yl)-1,3-benzothiazole;bis(4,7-dimethyl-2-thiophen-2-yl-1,3-benzothiazole);ethane;nitromethane

C69H72ClN9O2S10 — CID 158769585

IUPAC2-(2-chloro-1,3-thiazol-4-yl)-4,7-dimethyl-1,3-benzothiazole;4,7-dimethyl-2-(1,3-thiazol-2-yl)-1,3-benzothiazole;4,7-dimethyl-2-(1,3-thiazol-4-yl)-1,3-benzothiazole;bis(4,7-dimethyl-2-thiophen-2-yl-1,3-benzothiazole);ethane;nitromethane
SMILESCC.CC.CC.C[N+](=O)[O-].Cc1ccc(C)c2sc(-c3cccs3)nc12.Cc1ccc(C)c2sc(-c3cccs3)nc12.Cc1ccc(C)c2sc(-c3csc(Cl)n3)nc12.Cc1ccc(C)c2sc(-c3cscn3)nc12.Cc1ccc(C)c2sc(-c3nccs3)nc12
InChIInChI=1S/2C13H11NS2.C12H9ClN2S2.2C12H10N2S2.3C2H6.CH3NO2/c2*1-8-5-6-9(2)12-11(8)14-13(16-12)10-4-3-7-15-10;1-6-3-4-7(2)10-9(6)15-11(17-10)8-5-16-12(13)14-8;1-7-3-4-8(2)11-10(7)14-12(16-11)9-5-15-6-13-9;1-7-3-4-8(2)10-9(7)14-12(16-10)11-13-5-6-15-11;3*1-2;1-2(3)4/h2*3-7H,1-2H3;3-5H,1-2H3;2*3-6H,1-2H3;3*1-2H3;1H3
InChIKeyIPRSYYMTOXUXSB-UHFFFAOYSA-N
MW1415.52 g/mol
LogP25.02
Rot. Bonds5

About 2-(2-chloro-1,3-thiazol-4-yl)-4,7-dimethyl-1,3-benzothiazole;4,7-dimethyl-2-(1,3-thiazol-2-yl)-1,3-benzothiazole;4,7-dimethyl-2-(1,3-thiazol-4-yl)-1,3-benzothiazole;bis(4,7-dimethyl-2-thiophen-2-yl-1,3-benzothiazole);ethane;nitromethane

2-(2-chloro-1,3-thiazol-4-yl)-4,7-dimethyl-1,3-benzothiazole;4,7-dimethyl-2-(1,3-thiazol-2-yl)-1,3-benzothiazole;4,7-dimethyl-2-(1,3-thiazol-4-yl)-1,3-benzothiazole;bis(4,7-dimethyl-2-thiophen-2-yl-1,3-benzothiazole);ethane;nitromethane (PubChem CID 158769585) has the molecular formula C69H72ClN9O2S10 and a molecular weight of 1415.52 g/mol. Its IUPAC name is 2-(2-chloro-1,3-thiazol-4-yl)-4,7-dimethyl-1,3-benzothiazole;4,7-dimethyl-2-(1,3-thiazol-2-yl)-1,3-benzothiazole;4,7-dimethyl-2-(1,3-thiazol-4-yl)-1,3-benzothiazole;bis(4,7-dimethyl-2-thiophen-2-yl-1,3-benzothiazole);ethane;nitromethane.

Molecular Properties

Compound Name2-(2-chloro-1,3-thiazol-4-yl)-4,7-dimethyl-1,3-benzothiazole;4,7-dimethyl-2-(1,3-thiazol-2-yl)-1,3-benzothiazole;4,7-dimethyl-2-(1,3-thiazol-4-yl)-1,3-benzothiazole;bis(4,7-dimethyl-2-thiophen-2-yl-1,3-benzothiazole);ethane;nitromethane
PubChem CID158769585
Molecular FormulaC69H72ClN9O2S10
Molecular Weight1415.52 g/mol
Exact Mass1413.27
IUPAC Name2-(2-chloro-1,3-thiazol-4-yl)-4,7-dimethyl-1,3-benzothiazole;4,7-dimethyl-2-(1,3-thiazol-2-yl)-1,3-benzothiazole;4,7-dimethyl-2-(1,3-thiazol-4-yl)-1,3-benzothiazole;bis(4,7-dimethyl-2-thiophen-2-yl-1,3-benzothiazole);ethane;nitromethane
SMILESCC.CC.CC.C[N+](=O)[O-].Cc1ccc(C)c2sc(-c3cccs3)nc12.Cc1ccc(C)c2sc(-c3cccs3)nc12.Cc1ccc(C)c2sc(-c3csc(Cl)n3)nc12.Cc1ccc(C)c2sc(-c3cscn3)nc12.Cc1ccc(C)c2sc(-c3nccs3)nc12
InChIInChI=1S/2C13H11NS2.C12H9ClN2S2.2C12H10N2S2.3C2H6.CH3NO2/c2*1-8-5-6-9(2)12-11(8)14-13(16-12)10-4-3-7-15-10;1-6-3-4-7(2)10-9(6)15-11(17-10)8-5-16-12(13)14-8;1-7-3-4-8(2)11-10(7)14-12(16-11)9-5-15-6-13-9;1-7-3-4-8(2)10-9(7)14-12(16-10)11-13-5-6-15-11;3*1-2;1-2(3)4/h2*3-7H,1-2H3;3-5H,1-2H3;2*3-6H,1-2H3;3*1-2H3;1H3
InChIKeyIPRSYYMTOXUXSB-UHFFFAOYSA-N
XLogP25.02
TPSA146.26 Ų
H-Bond Donors
H-Bond Acceptors20
Rotatable Bonds5
Heavy Atoms91
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001415.52
LogP ≤ 525.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-(2-chloro-1,3-thiazol-4-yl)-4,7-dimethyl-1,3-benzothiazole;4,7-dimethyl-2-(1,3-thiazol-2-yl)-1,3-benzothiazole;4,7-dimethyl-2-(1,3-thiazol-4-yl)-1,3-benzothiazole;bis(4,7-dimethyl-2-thiophen-2-yl-1,3-benzothiazole);ethane;nitromethane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-1,3-thiazol-4-yl)-4,7-dimethyl-1,3-benzothiazole;4,7-dimethyl-2-(1,3-thiazol-2-yl)-1,3-benzothiazole;4,7-dimethyl-2-(1,3-thiazol-4-yl)-1,3-benzothiazole;bis(4,7-dimethyl-2-thiophen-2-yl-1,3-benzothiazole);ethane;nitromethane?
The IUPAC name of 2-(2-chloro-1,3-thiazol-4-yl)-4,7-dimethyl-1,3-benzothiazole;4,7-dimethyl-2-(1,3-thiazol-2-yl)-1,3-benzothiazole;4,7-dimethyl-2-(1,3-thiazol-4-yl)-1,3-benzothiazole;bis(4,7-dimethyl-2-thiophen-2-yl-1,3-benzothiazole);ethane;nitromethane (CID 158769585) is 2-(2-chloro-1,3-thiazol-4-yl)-4,7-dimethyl-1,3-benzothiazole;4,7-dimethyl-2-(1,3-thiazol-2-yl)-1,3-benzothiazole;4,7-dimethyl-2-(1,3-thiazol-4-yl)-1,3-benzothiazole;bis(4,7-dimethyl-2-thiophen-2-yl-1,3-benzothiazole);ethane;nitromethane.
What is the SMILES notation for 2-(2-chloro-1,3-thiazol-4-yl)-4,7-dimethyl-1,3-benzothiazole;4,7-dimethyl-2-(1,3-thiazol-2-yl)-1,3-benzothiazole;4,7-dimethyl-2-(1,3-thiazol-4-yl)-1,3-benzothiazole;bis(4,7-dimethyl-2-thiophen-2-yl-1,3-benzothiazole);ethane;nitromethane?
The canonical SMILES for 2-(2-chloro-1,3-thiazol-4-yl)-4,7-dimethyl-1,3-benzothiazole;4,7-dimethyl-2-(1,3-thiazol-2-yl)-1,3-benzothiazole;4,7-dimethyl-2-(1,3-thiazol-4-yl)-1,3-benzothiazole;bis(4,7-dimethyl-2-thiophen-2-yl-1,3-benzothiazole);ethane;nitromethane is CC.CC.CC.C[N+](=O)[O-].Cc1ccc(C)c2sc(-c3cccs3)nc12.Cc1ccc(C)c2sc(-c3cccs3)nc12.Cc1ccc(C)c2sc(-c3csc(Cl)n3)nc12.Cc1ccc(C)c2sc(-c3cscn3)nc12.Cc1ccc(C)c2sc(-c3nccs3)nc12.
What is the InChIKey of 2-(2-chloro-1,3-thiazol-4-yl)-4,7-dimethyl-1,3-benzothiazole;4,7-dimethyl-2-(1,3-thiazol-2-yl)-1,3-benzothiazole;4,7-dimethyl-2-(1,3-thiazol-4-yl)-1,3-benzothiazole;bis(4,7-dimethyl-2-thiophen-2-yl-1,3-benzothiazole);ethane;nitromethane?
The InChIKey is IPRSYYMTOXUXSB-UHFFFAOYSA-N. The full InChI is InChI=1S/2C13H11NS2.C12H9ClN2S2.2C12H10N2S2.3C2H6.CH3NO2/c2*1-8-5-6-9(2)12-11(8)14-13(16-12)10-4-3-7-15-10;1-6-3-4-7(2)10-9(6)15-11(17-10)8-5-16-12(13)14-8;1-7-3-4-8(2)11-10(7)14-12(16-11)9-5-15-6-13-9;1-7-3-4-8(2)10-9(7)14-12(16-10)11-13-5-6-15-11;3*1-2;1-2(3)4/h2*3-7H,1-2H3;3-5H,1-2H3;2*3-6H,1-2H3;3*1-2H3;1H3.
What are the key properties of 2-(2-chloro-1,3-thiazol-4-yl)-4,7-dimethyl-1,3-benzothiazole;4,7-dimethyl-2-(1,3-thiazol-2-yl)-1,3-benzothiazole;4,7-dimethyl-2-(1,3-thiazol-4-yl)-1,3-benzothiazole;bis(4,7-dimethyl-2-thiophen-2-yl-1,3-benzothiazole);ethane;nitromethane?
2-(2-chloro-1,3-thiazol-4-yl)-4,7-dimethyl-1,3-benzothiazole;4,7-dimethyl-2-(1,3-thiazol-2-yl)-1,3-benzothiazole;4,7-dimethyl-2-(1,3-thiazol-4-yl)-1,3-benzothiazole;bis(4,7-dimethyl-2-thiophen-2-yl-1,3-benzothiazole);ethane;nitromethane has a molecular weight of 1415.52 g/mol, XLogP of 25.02, 5 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-1,3-thiazol-4-yl)-4,7-dimethyl-1,3-benzothiazole;4,7-dimethyl-2-(1,3-thiazol-2-yl)-1,3-benzothiazole;4,7-dimethyl-2-(1,3-thiazol-4-yl)-1,3-benzothiazole;bis(4,7-dimethyl-2-thiophen-2-yl-1,3-benzothiazole);ethane;nitromethane is sourced from PubChem (CID 158769585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).