5-tert-butyl-1,3-benzothiazole-7-carbonitrile;5,7-dimethyl-1,3-benzothiazole-6-carbonitrile;ethane;5-ethyl-1,3-benzothiazole-7-carbonitrile;bis(5-methyl-7-nitro-1,3-benzothiazole);5-propan-2-yl-1,3-benzothiazole-7-carbonitrile

C71H86N12O4S6 — CID 159610689

IUPAC5-tert-butyl-1,3-benzothiazole-7-carbonitrile;5,7-dimethyl-1,3-benzothiazole-6-carbonitrile;ethane;5-ethyl-1,3-benzothiazole-7-carbonitrile;bis(5-methyl-7-nitro-1,3-benzothiazole);5-propan-2-yl-1,3-benzothiazole-7-carbonitrile
SMILESCC.CC.CC.CC.CC.CC.CC(C)(C)c1cc(C#N)c2scnc2c1.CC(C)c1cc(C#N)c2scnc2c1.CCc1cc(C#N)c2scnc2c1.Cc1cc([N+](=O)[O-])c2scnc2c1.Cc1cc([N+](=O)[O-])c2scnc2c1.Cc1cc2ncsc2c(C)c1C#N
InChIInChI=1S/C12H12N2S.C11H10N2S.2C10H8N2S.2C8H6N2O2S.6C2H6/c1-12(2,3)9-4-8(6-13)11-10(5-9)14-7-15-11;1-7(2)8-3-9(5-12)11-10(4-8)13-6-14-11;1-6-3-9-10(13-5-12-9)7(2)8(6)4-11;1-2-7-3-8(5-11)10-9(4-7)12-6-13-10;2*1-5-2-6-8(13-4-9-6)7(3-5)10(11)12;6*1-2/h4-5,7H,1-3H3;3-4,6-7H,1-2H3;3,5H,1-2H3;3-4,6H,2H2,1H3;2*2-4H,1H3;6*1-2H3
InChIKeyMMQRHDDZLLVUBX-UHFFFAOYSA-N
MW1363.95 g/mol
LogP23.46
Rot. Bonds4

About 5-tert-butyl-1,3-benzothiazole-7-carbonitrile;5,7-dimethyl-1,3-benzothiazole-6-carbonitrile;ethane;5-ethyl-1,3-benzothiazole-7-carbonitrile;bis(5-methyl-7-nitro-1,3-benzothiazole);5-propan-2-yl-1,3-benzothiazole-7-carbonitrile

5-tert-butyl-1,3-benzothiazole-7-carbonitrile;5,7-dimethyl-1,3-benzothiazole-6-carbonitrile;ethane;5-ethyl-1,3-benzothiazole-7-carbonitrile;bis(5-methyl-7-nitro-1,3-benzothiazole);5-propan-2-yl-1,3-benzothiazole-7-carbonitrile (PubChem CID 159610689) has the molecular formula C71H86N12O4S6 and a molecular weight of 1363.95 g/mol. Its IUPAC name is 5-tert-butyl-1,3-benzothiazole-7-carbonitrile;5,7-dimethyl-1,3-benzothiazole-6-carbonitrile;ethane;5-ethyl-1,3-benzothiazole-7-carbonitrile;bis(5-methyl-7-nitro-1,3-benzothiazole);5-propan-2-yl-1,3-benzothiazole-7-carbonitrile.

Molecular Properties

Compound Name5-tert-butyl-1,3-benzothiazole-7-carbonitrile;5,7-dimethyl-1,3-benzothiazole-6-carbonitrile;ethane;5-ethyl-1,3-benzothiazole-7-carbonitrile;bis(5-methyl-7-nitro-1,3-benzothiazole);5-propan-2-yl-1,3-benzothiazole-7-carbonitrile
PubChem CID159610689
Molecular FormulaC71H86N12O4S6
Molecular Weight1363.95 g/mol
Exact Mass1362.52
IUPAC Name5-tert-butyl-1,3-benzothiazole-7-carbonitrile;5,7-dimethyl-1,3-benzothiazole-6-carbonitrile;ethane;5-ethyl-1,3-benzothiazole-7-carbonitrile;bis(5-methyl-7-nitro-1,3-benzothiazole);5-propan-2-yl-1,3-benzothiazole-7-carbonitrile
SMILESCC.CC.CC.CC.CC.CC.CC(C)(C)c1cc(C#N)c2scnc2c1.CC(C)c1cc(C#N)c2scnc2c1.CCc1cc(C#N)c2scnc2c1.Cc1cc([N+](=O)[O-])c2scnc2c1.Cc1cc([N+](=O)[O-])c2scnc2c1.Cc1cc2ncsc2c(C)c1C#N
InChIInChI=1S/C12H12N2S.C11H10N2S.2C10H8N2S.2C8H6N2O2S.6C2H6/c1-12(2,3)9-4-8(6-13)11-10(5-9)14-7-15-11;1-7(2)8-3-9(5-12)11-10(4-8)13-6-14-11;1-6-3-9-10(13-5-12-9)7(2)8(6)4-11;1-2-7-3-8(5-11)10-9(4-7)12-6-13-10;2*1-5-2-6-8(13-4-9-6)7(3-5)10(11)12;6*1-2/h4-5,7H,1-3H3;3-4,6-7H,1-2H3;3,5H,1-2H3;3-4,6H,2H2,1H3;2*2-4H,1H3;6*1-2H3
InChIKeyMMQRHDDZLLVUBX-UHFFFAOYSA-N
XLogP23.46
TPSA258.78 Ų
H-Bond Donors
H-Bond Acceptors20
Rotatable Bonds4
Heavy Atoms93
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001363.95
LogP ≤ 523.46
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 5-tert-butyl-1,3-benzothiazole-7-carbonitrile;5,7-dimethyl-1,3-benzothiazole-6-carbonitrile;ethane;5-ethyl-1,3-benzothiazole-7-carbonitrile;bis(5-methyl-7-nitro-1,3-benzothiazole);5-propan-2-yl-1,3-benzothiazole-7-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-1,3-benzothiazole-7-carbonitrile;5,7-dimethyl-1,3-benzothiazole-6-carbonitrile;ethane;5-ethyl-1,3-benzothiazole-7-carbonitrile;bis(5-methyl-7-nitro-1,3-benzothiazole);5-propan-2-yl-1,3-benzothiazole-7-carbonitrile?
The IUPAC name of 5-tert-butyl-1,3-benzothiazole-7-carbonitrile;5,7-dimethyl-1,3-benzothiazole-6-carbonitrile;ethane;5-ethyl-1,3-benzothiazole-7-carbonitrile;bis(5-methyl-7-nitro-1,3-benzothiazole);5-propan-2-yl-1,3-benzothiazole-7-carbonitrile (CID 159610689) is 5-tert-butyl-1,3-benzothiazole-7-carbonitrile;5,7-dimethyl-1,3-benzothiazole-6-carbonitrile;ethane;5-ethyl-1,3-benzothiazole-7-carbonitrile;bis(5-methyl-7-nitro-1,3-benzothiazole);5-propan-2-yl-1,3-benzothiazole-7-carbonitrile.
What is the SMILES notation for 5-tert-butyl-1,3-benzothiazole-7-carbonitrile;5,7-dimethyl-1,3-benzothiazole-6-carbonitrile;ethane;5-ethyl-1,3-benzothiazole-7-carbonitrile;bis(5-methyl-7-nitro-1,3-benzothiazole);5-propan-2-yl-1,3-benzothiazole-7-carbonitrile?
The canonical SMILES for 5-tert-butyl-1,3-benzothiazole-7-carbonitrile;5,7-dimethyl-1,3-benzothiazole-6-carbonitrile;ethane;5-ethyl-1,3-benzothiazole-7-carbonitrile;bis(5-methyl-7-nitro-1,3-benzothiazole);5-propan-2-yl-1,3-benzothiazole-7-carbonitrile is CC.CC.CC.CC.CC.CC.CC(C)(C)c1cc(C#N)c2scnc2c1.CC(C)c1cc(C#N)c2scnc2c1.CCc1cc(C#N)c2scnc2c1.Cc1cc([N+](=O)[O-])c2scnc2c1.Cc1cc([N+](=O)[O-])c2scnc2c1.Cc1cc2ncsc2c(C)c1C#N.
What is the InChIKey of 5-tert-butyl-1,3-benzothiazole-7-carbonitrile;5,7-dimethyl-1,3-benzothiazole-6-carbonitrile;ethane;5-ethyl-1,3-benzothiazole-7-carbonitrile;bis(5-methyl-7-nitro-1,3-benzothiazole);5-propan-2-yl-1,3-benzothiazole-7-carbonitrile?
The InChIKey is MMQRHDDZLLVUBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2S.C11H10N2S.2C10H8N2S.2C8H6N2O2S.6C2H6/c1-12(2,3)9-4-8(6-13)11-10(5-9)14-7-15-11;1-7(2)8-3-9(5-12)11-10(4-8)13-6-14-11;1-6-3-9-10(13-5-12-9)7(2)8(6)4-11;1-2-7-3-8(5-11)10-9(4-7)12-6-13-10;2*1-5-2-6-8(13-4-9-6)7(3-5)10(11)12;6*1-2/h4-5,7H,1-3H3;3-4,6-7H,1-2H3;3,5H,1-2H3;3-4,6H,2H2,1H3;2*2-4H,1H3;6*1-2H3.
What are the key properties of 5-tert-butyl-1,3-benzothiazole-7-carbonitrile;5,7-dimethyl-1,3-benzothiazole-6-carbonitrile;ethane;5-ethyl-1,3-benzothiazole-7-carbonitrile;bis(5-methyl-7-nitro-1,3-benzothiazole);5-propan-2-yl-1,3-benzothiazole-7-carbonitrile?
5-tert-butyl-1,3-benzothiazole-7-carbonitrile;5,7-dimethyl-1,3-benzothiazole-6-carbonitrile;ethane;5-ethyl-1,3-benzothiazole-7-carbonitrile;bis(5-methyl-7-nitro-1,3-benzothiazole);5-propan-2-yl-1,3-benzothiazole-7-carbonitrile has a molecular weight of 1363.95 g/mol, XLogP of 23.46, 4 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-1,3-benzothiazole-7-carbonitrile;5,7-dimethyl-1,3-benzothiazole-6-carbonitrile;ethane;5-ethyl-1,3-benzothiazole-7-carbonitrile;bis(5-methyl-7-nitro-1,3-benzothiazole);5-propan-2-yl-1,3-benzothiazole-7-carbonitrile is sourced from PubChem (CID 159610689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).