2-(4-isothiocyanatophenyl)-4,7-dimethyl-1,3-benzothiazole;2-(4-isothiocyanatophenyl)-4,7-dimethyl-5-nitro-1,3-benzothiazole;2-(4-isothiocyanatophenyl)-4,7-dimethyl-6-nitro-1,3-benzothiazole;2-(4-isothiocyanatophenyl)-N,N,4,7-tetramethyl-1,3-benzothiazol-6-amine

C66H51N11O4S8 — CID 159961337

IUPAC2-(4-isothiocyanatophenyl)-4,7-dimethyl-1,3-benzothiazole;2-(4-isothiocyanatophenyl)-4,7-dimethyl-5-nitro-1,3-benzothiazole;2-(4-isothiocyanatophenyl)-4,7-dimethyl-6-nitro-1,3-benzothiazole;2-(4-isothiocyanatophenyl)-N,N,4,7-tetramethyl-1,3-benzothiazol-6-amine
SMILESCc1c([N+](=O)[O-])cc(C)c2sc(-c3ccc(N=C=S)cc3)nc12.Cc1cc(N(C)C)c(C)c2sc(-c3ccc(N=C=S)cc3)nc12.Cc1cc([N+](=O)[O-])c(C)c2sc(-c3ccc(N=C=S)cc3)nc12.Cc1ccc(C)c2sc(-c3ccc(N=C=S)cc3)nc12
InChIInChI=1S/C18H17N3S2.2C16H11N3O2S2.C16H12N2S2/c1-11-9-15(21(3)4)12(2)17-16(11)20-18(23-17)13-5-7-14(8-6-13)19-10-22;1-9-7-13(19(20)21)10(2)14-15(9)23-16(18-14)11-3-5-12(6-4-11)17-8-22;1-9-7-13(19(20)21)10(2)15-14(9)18-16(23-15)11-3-5-12(6-4-11)17-8-22;1-10-3-4-11(2)15-14(10)18-16(20-15)12-5-7-13(8-6-12)17-9-19/h5-9H,1-4H3;2*3-7H,1-2H3;3-8H,1-2H3
InChIKeyODJICPSDMOQRNH-UHFFFAOYSA-N
MW1318.74 g/mol
LogP21.14
Rot. Bonds11

About 2-(4-isothiocyanatophenyl)-4,7-dimethyl-1,3-benzothiazole;2-(4-isothiocyanatophenyl)-4,7-dimethyl-5-nitro-1,3-benzothiazole;2-(4-isothiocyanatophenyl)-4,7-dimethyl-6-nitro-1,3-benzothiazole;2-(4-isothiocyanatophenyl)-N,N,4,7-tetramethyl-1,3-benzothiazol-6-amine

2-(4-isothiocyanatophenyl)-4,7-dimethyl-1,3-benzothiazole;2-(4-isothiocyanatophenyl)-4,7-dimethyl-5-nitro-1,3-benzothiazole;2-(4-isothiocyanatophenyl)-4,7-dimethyl-6-nitro-1,3-benzothiazole;2-(4-isothiocyanatophenyl)-N,N,4,7-tetramethyl-1,3-benzothiazol-6-amine (PubChem CID 159961337) has the molecular formula C66H51N11O4S8 and a molecular weight of 1318.74 g/mol. Its IUPAC name is 2-(4-isothiocyanatophenyl)-4,7-dimethyl-1,3-benzothiazole;2-(4-isothiocyanatophenyl)-4,7-dimethyl-5-nitro-1,3-benzothiazole;2-(4-isothiocyanatophenyl)-4,7-dimethyl-6-nitro-1,3-benzothiazole;2-(4-isothiocyanatophenyl)-N,N,4,7-tetramethyl-1,3-benzothiazol-6-amine.

Molecular Properties

Compound Name2-(4-isothiocyanatophenyl)-4,7-dimethyl-1,3-benzothiazole;2-(4-isothiocyanatophenyl)-4,7-dimethyl-5-nitro-1,3-benzothiazole;2-(4-isothiocyanatophenyl)-4,7-dimethyl-6-nitro-1,3-benzothiazole;2-(4-isothiocyanatophenyl)-N,N,4,7-tetramethyl-1,3-benzothiazol-6-amine
PubChem CID159961337
Molecular FormulaC66H51N11O4S8
Molecular Weight1318.74 g/mol
Exact Mass1317.19
IUPAC Name2-(4-isothiocyanatophenyl)-4,7-dimethyl-1,3-benzothiazole;2-(4-isothiocyanatophenyl)-4,7-dimethyl-5-nitro-1,3-benzothiazole;2-(4-isothiocyanatophenyl)-4,7-dimethyl-6-nitro-1,3-benzothiazole;2-(4-isothiocyanatophenyl)-N,N,4,7-tetramethyl-1,3-benzothiazol-6-amine
SMILESCc1c([N+](=O)[O-])cc(C)c2sc(-c3ccc(N=C=S)cc3)nc12.Cc1cc(N(C)C)c(C)c2sc(-c3ccc(N=C=S)cc3)nc12.Cc1cc([N+](=O)[O-])c(C)c2sc(-c3ccc(N=C=S)cc3)nc12.Cc1ccc(C)c2sc(-c3ccc(N=C=S)cc3)nc12
InChIInChI=1S/C18H17N3S2.2C16H11N3O2S2.C16H12N2S2/c1-11-9-15(21(3)4)12(2)17-16(11)20-18(23-17)13-5-7-14(8-6-13)19-10-22;1-9-7-13(19(20)21)10(2)14-15(9)23-16(18-14)11-3-5-12(6-4-11)17-8-22;1-9-7-13(19(20)21)10(2)15-14(9)18-16(23-15)11-3-5-12(6-4-11)17-8-22;1-10-3-4-11(2)15-14(10)18-16(20-15)12-5-7-13(8-6-12)17-9-19/h5-9H,1-4H3;2*3-7H,1-2H3;3-8H,1-2H3
InChIKeyODJICPSDMOQRNH-UHFFFAOYSA-N
XLogP21.14
TPSA190.52 Ų
H-Bond Donors
H-Bond Acceptors21
Rotatable Bonds11
Heavy Atoms89
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001318.74
LogP ≤ 521.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 2-(4-isothiocyanatophenyl)-4,7-dimethyl-1,3-benzothiazole;2-(4-isothiocyanatophenyl)-4,7-dimethyl-5-nitro-1,3-benzothiazole;2-(4-isothiocyanatophenyl)-4,7-dimethyl-6-nitro-1,3-benzothiazole;2-(4-isothiocyanatophenyl)-N,N,4,7-tetramethyl-1,3-benzothiazol-6-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(4-isothiocyanatophenyl)-4,7-dimethyl-1,3-benzothiazole;2-(4-isothiocyanatophenyl)-4,7-dimethyl-5-nitro-1,3-benzothiazole;2-(4-isothiocyanatophenyl)-4,7-dimethyl-6-nitro-1,3-benzothiazole;2-(4-isothiocyanatophenyl)-N,N,4,7-tetramethyl-1,3-benzothiazol-6-amine?
The IUPAC name of 2-(4-isothiocyanatophenyl)-4,7-dimethyl-1,3-benzothiazole;2-(4-isothiocyanatophenyl)-4,7-dimethyl-5-nitro-1,3-benzothiazole;2-(4-isothiocyanatophenyl)-4,7-dimethyl-6-nitro-1,3-benzothiazole;2-(4-isothiocyanatophenyl)-N,N,4,7-tetramethyl-1,3-benzothiazol-6-amine (CID 159961337) is 2-(4-isothiocyanatophenyl)-4,7-dimethyl-1,3-benzothiazole;2-(4-isothiocyanatophenyl)-4,7-dimethyl-5-nitro-1,3-benzothiazole;2-(4-isothiocyanatophenyl)-4,7-dimethyl-6-nitro-1,3-benzothiazole;2-(4-isothiocyanatophenyl)-N,N,4,7-tetramethyl-1,3-benzothiazol-6-amine.
What is the SMILES notation for 2-(4-isothiocyanatophenyl)-4,7-dimethyl-1,3-benzothiazole;2-(4-isothiocyanatophenyl)-4,7-dimethyl-5-nitro-1,3-benzothiazole;2-(4-isothiocyanatophenyl)-4,7-dimethyl-6-nitro-1,3-benzothiazole;2-(4-isothiocyanatophenyl)-N,N,4,7-tetramethyl-1,3-benzothiazol-6-amine?
The canonical SMILES for 2-(4-isothiocyanatophenyl)-4,7-dimethyl-1,3-benzothiazole;2-(4-isothiocyanatophenyl)-4,7-dimethyl-5-nitro-1,3-benzothiazole;2-(4-isothiocyanatophenyl)-4,7-dimethyl-6-nitro-1,3-benzothiazole;2-(4-isothiocyanatophenyl)-N,N,4,7-tetramethyl-1,3-benzothiazol-6-amine is Cc1c([N+](=O)[O-])cc(C)c2sc(-c3ccc(N=C=S)cc3)nc12.Cc1cc(N(C)C)c(C)c2sc(-c3ccc(N=C=S)cc3)nc12.Cc1cc([N+](=O)[O-])c(C)c2sc(-c3ccc(N=C=S)cc3)nc12.Cc1ccc(C)c2sc(-c3ccc(N=C=S)cc3)nc12.
What is the InChIKey of 2-(4-isothiocyanatophenyl)-4,7-dimethyl-1,3-benzothiazole;2-(4-isothiocyanatophenyl)-4,7-dimethyl-5-nitro-1,3-benzothiazole;2-(4-isothiocyanatophenyl)-4,7-dimethyl-6-nitro-1,3-benzothiazole;2-(4-isothiocyanatophenyl)-N,N,4,7-tetramethyl-1,3-benzothiazol-6-amine?
The InChIKey is ODJICPSDMOQRNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3S2.2C16H11N3O2S2.C16H12N2S2/c1-11-9-15(21(3)4)12(2)17-16(11)20-18(23-17)13-5-7-14(8-6-13)19-10-22;1-9-7-13(19(20)21)10(2)14-15(9)23-16(18-14)11-3-5-12(6-4-11)17-8-22;1-9-7-13(19(20)21)10(2)15-14(9)18-16(23-15)11-3-5-12(6-4-11)17-8-22;1-10-3-4-11(2)15-14(10)18-16(20-15)12-5-7-13(8-6-12)17-9-19/h5-9H,1-4H3;2*3-7H,1-2H3;3-8H,1-2H3.
What are the key properties of 2-(4-isothiocyanatophenyl)-4,7-dimethyl-1,3-benzothiazole;2-(4-isothiocyanatophenyl)-4,7-dimethyl-5-nitro-1,3-benzothiazole;2-(4-isothiocyanatophenyl)-4,7-dimethyl-6-nitro-1,3-benzothiazole;2-(4-isothiocyanatophenyl)-N,N,4,7-tetramethyl-1,3-benzothiazol-6-amine?
2-(4-isothiocyanatophenyl)-4,7-dimethyl-1,3-benzothiazole;2-(4-isothiocyanatophenyl)-4,7-dimethyl-5-nitro-1,3-benzothiazole;2-(4-isothiocyanatophenyl)-4,7-dimethyl-6-nitro-1,3-benzothiazole;2-(4-isothiocyanatophenyl)-N,N,4,7-tetramethyl-1,3-benzothiazol-6-amine has a molecular weight of 1318.74 g/mol, XLogP of 21.14, 11 rotatable bonds, 0 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-isothiocyanatophenyl)-4,7-dimethyl-1,3-benzothiazole;2-(4-isothiocyanatophenyl)-4,7-dimethyl-5-nitro-1,3-benzothiazole;2-(4-isothiocyanatophenyl)-4,7-dimethyl-6-nitro-1,3-benzothiazole;2-(4-isothiocyanatophenyl)-N,N,4,7-tetramethyl-1,3-benzothiazol-6-amine is sourced from PubChem (CID 159961337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).