6-chloro-2,4,7-trimethyl-5-nitro-1,3-benzothiazole;5-isocyano-2,4,7-trimethyl-1,3-benzothiazole-6-carbonitrile;N,N,2,4,7-pentamethyl-1,3-benzothiazol-6-amine;2,4,7-trimethyl-5-nitro-1,3-benzothiazole;2,4,7-trimethyl-6-nitro-1,3-benzothiazole

C54H54ClN11O6S5 — CID 158602965

IUPAC6-chloro-2,4,7-trimethyl-5-nitro-1,3-benzothiazole;5-isocyano-2,4,7-trimethyl-1,3-benzothiazole-6-carbonitrile;N,N,2,4,7-pentamethyl-1,3-benzothiazol-6-amine;2,4,7-trimethyl-5-nitro-1,3-benzothiazole;2,4,7-trimethyl-6-nitro-1,3-benzothiazole
SMILESCc1nc2c(C)c([N+](=O)[O-])c(Cl)c(C)c2s1.Cc1nc2c(C)c([N+](=O)[O-])cc(C)c2s1.Cc1nc2c(C)cc(N(C)C)c(C)c2s1.Cc1nc2c(C)cc([N+](=O)[O-])c(C)c2s1.[C-]#[N+]c1c(C#N)c(C)c2sc(C)nc2c1C
InChIInChI=1S/C12H9N3S.C12H16N2S.C10H9ClN2O2S.2C10H10N2O2S/c1-6-9(5-13)10(14-4)7(2)11-12(6)16-8(3)15-11;1-7-6-10(14(4)5)8(2)12-11(7)13-9(3)15-12;1-4-7(11)9(13(14)15)5(2)8-10(4)16-6(3)12-8;1-5-4-8(12(13)14)6(2)9-10(5)15-7(3)11-9;1-5-4-8(12(13)14)6(2)10-9(5)11-7(3)15-10/h1-3H3;6H,1-5H3;1-3H3;2*4H,1-3H3
InChIKeyHVWGBGRXBRAESR-UHFFFAOYSA-N
MW1148.88 g/mol
LogP16.97
Rot. Bonds4

About 6-chloro-2,4,7-trimethyl-5-nitro-1,3-benzothiazole;5-isocyano-2,4,7-trimethyl-1,3-benzothiazole-6-carbonitrile;N,N,2,4,7-pentamethyl-1,3-benzothiazol-6-amine;2,4,7-trimethyl-5-nitro-1,3-benzothiazole;2,4,7-trimethyl-6-nitro-1,3-benzothiazole

6-chloro-2,4,7-trimethyl-5-nitro-1,3-benzothiazole;5-isocyano-2,4,7-trimethyl-1,3-benzothiazole-6-carbonitrile;N,N,2,4,7-pentamethyl-1,3-benzothiazol-6-amine;2,4,7-trimethyl-5-nitro-1,3-benzothiazole;2,4,7-trimethyl-6-nitro-1,3-benzothiazole (PubChem CID 158602965) has the molecular formula C54H54ClN11O6S5 and a molecular weight of 1148.88 g/mol. Its IUPAC name is 6-chloro-2,4,7-trimethyl-5-nitro-1,3-benzothiazole;5-isocyano-2,4,7-trimethyl-1,3-benzothiazole-6-carbonitrile;N,N,2,4,7-pentamethyl-1,3-benzothiazol-6-amine;2,4,7-trimethyl-5-nitro-1,3-benzothiazole;2,4,7-trimethyl-6-nitro-1,3-benzothiazole.

Molecular Properties

Compound Name6-chloro-2,4,7-trimethyl-5-nitro-1,3-benzothiazole;5-isocyano-2,4,7-trimethyl-1,3-benzothiazole-6-carbonitrile;N,N,2,4,7-pentamethyl-1,3-benzothiazol-6-amine;2,4,7-trimethyl-5-nitro-1,3-benzothiazole;2,4,7-trimethyl-6-nitro-1,3-benzothiazole
PubChem CID158602965
Molecular FormulaC54H54ClN11O6S5
Molecular Weight1148.88 g/mol
Exact Mass1147.26
IUPAC Name6-chloro-2,4,7-trimethyl-5-nitro-1,3-benzothiazole;5-isocyano-2,4,7-trimethyl-1,3-benzothiazole-6-carbonitrile;N,N,2,4,7-pentamethyl-1,3-benzothiazol-6-amine;2,4,7-trimethyl-5-nitro-1,3-benzothiazole;2,4,7-trimethyl-6-nitro-1,3-benzothiazole
SMILESCc1nc2c(C)c([N+](=O)[O-])c(Cl)c(C)c2s1.Cc1nc2c(C)c([N+](=O)[O-])cc(C)c2s1.Cc1nc2c(C)cc(N(C)C)c(C)c2s1.Cc1nc2c(C)cc([N+](=O)[O-])c(C)c2s1.[C-]#[N+]c1c(C#N)c(C)c2sc(C)nc2c1C
InChIInChI=1S/C12H9N3S.C12H16N2S.C10H9ClN2O2S.2C10H10N2O2S/c1-6-9(5-13)10(14-4)7(2)11-12(6)16-8(3)15-11;1-7-6-10(14(4)5)8(2)12-11(7)13-9(3)15-12;1-4-7(11)9(13(14)15)5(2)8-10(4)16-6(3)12-8;1-5-4-8(12(13)14)6(2)9-10(5)15-7(3)11-9;1-5-4-8(12(13)14)6(2)10-9(5)11-7(3)15-10/h1-3H3;6H,1-5H3;1-3H3;2*4H,1-3H3
InChIKeyHVWGBGRXBRAESR-UHFFFAOYSA-N
XLogP16.97
TPSA225.26 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds4
Heavy Atoms77
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001148.88
LogP ≤ 516.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze 6-chloro-2,4,7-trimethyl-5-nitro-1,3-benzothiazole;5-isocyano-2,4,7-trimethyl-1,3-benzothiazole-6-carbonitrile;N,N,2,4,7-pentamethyl-1,3-benzothiazol-6-amine;2,4,7-trimethyl-5-nitro-1,3-benzothiazole;2,4,7-trimethyl-6-nitro-1,3-benzothiazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-2,4,7-trimethyl-5-nitro-1,3-benzothiazole;5-isocyano-2,4,7-trimethyl-1,3-benzothiazole-6-carbonitrile;N,N,2,4,7-pentamethyl-1,3-benzothiazol-6-amine;2,4,7-trimethyl-5-nitro-1,3-benzothiazole;2,4,7-trimethyl-6-nitro-1,3-benzothiazole?
The IUPAC name of 6-chloro-2,4,7-trimethyl-5-nitro-1,3-benzothiazole;5-isocyano-2,4,7-trimethyl-1,3-benzothiazole-6-carbonitrile;N,N,2,4,7-pentamethyl-1,3-benzothiazol-6-amine;2,4,7-trimethyl-5-nitro-1,3-benzothiazole;2,4,7-trimethyl-6-nitro-1,3-benzothiazole (CID 158602965) is 6-chloro-2,4,7-trimethyl-5-nitro-1,3-benzothiazole;5-isocyano-2,4,7-trimethyl-1,3-benzothiazole-6-carbonitrile;N,N,2,4,7-pentamethyl-1,3-benzothiazol-6-amine;2,4,7-trimethyl-5-nitro-1,3-benzothiazole;2,4,7-trimethyl-6-nitro-1,3-benzothiazole.
What is the SMILES notation for 6-chloro-2,4,7-trimethyl-5-nitro-1,3-benzothiazole;5-isocyano-2,4,7-trimethyl-1,3-benzothiazole-6-carbonitrile;N,N,2,4,7-pentamethyl-1,3-benzothiazol-6-amine;2,4,7-trimethyl-5-nitro-1,3-benzothiazole;2,4,7-trimethyl-6-nitro-1,3-benzothiazole?
The canonical SMILES for 6-chloro-2,4,7-trimethyl-5-nitro-1,3-benzothiazole;5-isocyano-2,4,7-trimethyl-1,3-benzothiazole-6-carbonitrile;N,N,2,4,7-pentamethyl-1,3-benzothiazol-6-amine;2,4,7-trimethyl-5-nitro-1,3-benzothiazole;2,4,7-trimethyl-6-nitro-1,3-benzothiazole is Cc1nc2c(C)c([N+](=O)[O-])c(Cl)c(C)c2s1.Cc1nc2c(C)c([N+](=O)[O-])cc(C)c2s1.Cc1nc2c(C)cc(N(C)C)c(C)c2s1.Cc1nc2c(C)cc([N+](=O)[O-])c(C)c2s1.[C-]#[N+]c1c(C#N)c(C)c2sc(C)nc2c1C.
What is the InChIKey of 6-chloro-2,4,7-trimethyl-5-nitro-1,3-benzothiazole;5-isocyano-2,4,7-trimethyl-1,3-benzothiazole-6-carbonitrile;N,N,2,4,7-pentamethyl-1,3-benzothiazol-6-amine;2,4,7-trimethyl-5-nitro-1,3-benzothiazole;2,4,7-trimethyl-6-nitro-1,3-benzothiazole?
The InChIKey is HVWGBGRXBRAESR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9N3S.C12H16N2S.C10H9ClN2O2S.2C10H10N2O2S/c1-6-9(5-13)10(14-4)7(2)11-12(6)16-8(3)15-11;1-7-6-10(14(4)5)8(2)12-11(7)13-9(3)15-12;1-4-7(11)9(13(14)15)5(2)8-10(4)16-6(3)12-8;1-5-4-8(12(13)14)6(2)9-10(5)15-7(3)11-9;1-5-4-8(12(13)14)6(2)10-9(5)11-7(3)15-10/h1-3H3;6H,1-5H3;1-3H3;2*4H,1-3H3.
What are the key properties of 6-chloro-2,4,7-trimethyl-5-nitro-1,3-benzothiazole;5-isocyano-2,4,7-trimethyl-1,3-benzothiazole-6-carbonitrile;N,N,2,4,7-pentamethyl-1,3-benzothiazol-6-amine;2,4,7-trimethyl-5-nitro-1,3-benzothiazole;2,4,7-trimethyl-6-nitro-1,3-benzothiazole?
6-chloro-2,4,7-trimethyl-5-nitro-1,3-benzothiazole;5-isocyano-2,4,7-trimethyl-1,3-benzothiazole-6-carbonitrile;N,N,2,4,7-pentamethyl-1,3-benzothiazol-6-amine;2,4,7-trimethyl-5-nitro-1,3-benzothiazole;2,4,7-trimethyl-6-nitro-1,3-benzothiazole has a molecular weight of 1148.88 g/mol, XLogP of 16.97, 4 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2,4,7-trimethyl-5-nitro-1,3-benzothiazole;5-isocyano-2,4,7-trimethyl-1,3-benzothiazole-6-carbonitrile;N,N,2,4,7-pentamethyl-1,3-benzothiazol-6-amine;2,4,7-trimethyl-5-nitro-1,3-benzothiazole;2,4,7-trimethyl-6-nitro-1,3-benzothiazole is sourced from PubChem (CID 158602965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).