ethanol;4-(5-methyl-1,3-benzothiazol-2-yl)aniline;5-methyl-2-(4-nitrophenyl)-1,3-benzothiazole

C30H28N4O3S2 — CID 159404397

IUPACethanol;4-(5-methyl-1,3-benzothiazol-2-yl)aniline;5-methyl-2-(4-nitrophenyl)-1,3-benzothiazole
SMILESCCO.Cc1ccc2sc(-c3ccc(N)cc3)nc2c1.Cc1ccc2sc(-c3ccc([N+](=O)[O-])cc3)nc2c1
InChIInChI=1S/C14H10N2O2S.C14H12N2S.C2H6O/c1-9-2-7-13-12(8-9)15-14(19-13)10-3-5-11(6-4-10)16(17)18;1-9-2-7-13-12(8-9)16-14(17-13)10-3-5-11(15)6-4-10;1-2-3/h2-8H,1H3;2-8H,15H2,1H3;3H,2H2,1H3
InChIKeyLNTNHRYRPRQSDS-UHFFFAOYSA-N
MW556.71 g/mol
LogP8.03
Rot. Bonds3

About ethanol;4-(5-methyl-1,3-benzothiazol-2-yl)aniline;5-methyl-2-(4-nitrophenyl)-1,3-benzothiazole

ethanol;4-(5-methyl-1,3-benzothiazol-2-yl)aniline;5-methyl-2-(4-nitrophenyl)-1,3-benzothiazole (PubChem CID 159404397) has the molecular formula C30H28N4O3S2 and a molecular weight of 556.71 g/mol. Its IUPAC name is ethanol;4-(5-methyl-1,3-benzothiazol-2-yl)aniline;5-methyl-2-(4-nitrophenyl)-1,3-benzothiazole.

Molecular Properties

Compound Nameethanol;4-(5-methyl-1,3-benzothiazol-2-yl)aniline;5-methyl-2-(4-nitrophenyl)-1,3-benzothiazole
PubChem CID159404397
Molecular FormulaC30H28N4O3S2
Molecular Weight556.71 g/mol
Exact Mass556.16
IUPAC Nameethanol;4-(5-methyl-1,3-benzothiazol-2-yl)aniline;5-methyl-2-(4-nitrophenyl)-1,3-benzothiazole
SMILESCCO.Cc1ccc2sc(-c3ccc(N)cc3)nc2c1.Cc1ccc2sc(-c3ccc([N+](=O)[O-])cc3)nc2c1
InChIInChI=1S/C14H10N2O2S.C14H12N2S.C2H6O/c1-9-2-7-13-12(8-9)15-14(19-13)10-3-5-11(6-4-10)16(17)18;1-9-2-7-13-12(8-9)16-14(17-13)10-3-5-11(15)6-4-10;1-2-3/h2-8H,1H3;2-8H,15H2,1H3;3H,2H2,1H3
InChIKeyLNTNHRYRPRQSDS-UHFFFAOYSA-N
XLogP8.03
TPSA115.17 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.71
LogP ≤ 58.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethanol;4-(5-methyl-1,3-benzothiazol-2-yl)aniline;5-methyl-2-(4-nitrophenyl)-1,3-benzothiazole?
The IUPAC name of ethanol;4-(5-methyl-1,3-benzothiazol-2-yl)aniline;5-methyl-2-(4-nitrophenyl)-1,3-benzothiazole (CID 159404397) is ethanol;4-(5-methyl-1,3-benzothiazol-2-yl)aniline;5-methyl-2-(4-nitrophenyl)-1,3-benzothiazole.
What is the SMILES notation for ethanol;4-(5-methyl-1,3-benzothiazol-2-yl)aniline;5-methyl-2-(4-nitrophenyl)-1,3-benzothiazole?
The canonical SMILES for ethanol;4-(5-methyl-1,3-benzothiazol-2-yl)aniline;5-methyl-2-(4-nitrophenyl)-1,3-benzothiazole is CCO.Cc1ccc2sc(-c3ccc(N)cc3)nc2c1.Cc1ccc2sc(-c3ccc([N+](=O)[O-])cc3)nc2c1.
What is the InChIKey of ethanol;4-(5-methyl-1,3-benzothiazol-2-yl)aniline;5-methyl-2-(4-nitrophenyl)-1,3-benzothiazole?
The InChIKey is LNTNHRYRPRQSDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10N2O2S.C14H12N2S.C2H6O/c1-9-2-7-13-12(8-9)15-14(19-13)10-3-5-11(6-4-10)16(17)18;1-9-2-7-13-12(8-9)16-14(17-13)10-3-5-11(15)6-4-10;1-2-3/h2-8H,1H3;2-8H,15H2,1H3;3H,2H2,1H3.
What are the key properties of ethanol;4-(5-methyl-1,3-benzothiazol-2-yl)aniline;5-methyl-2-(4-nitrophenyl)-1,3-benzothiazole?
ethanol;4-(5-methyl-1,3-benzothiazol-2-yl)aniline;5-methyl-2-(4-nitrophenyl)-1,3-benzothiazole has a molecular weight of 556.71 g/mol, XLogP of 8.03, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethanol;4-(5-methyl-1,3-benzothiazol-2-yl)aniline;5-methyl-2-(4-nitrophenyl)-1,3-benzothiazole is sourced from PubChem (CID 159404397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).