2-[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]-1,3-benzothiazole

C20H14N2O2S2 — CID 126201697

IUPAC2-[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]-1,3-benzothiazole
SMILESCc1ccc(Sc2ccc(-c3nc4ccccc4s3)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C20H14N2O2S2/c1-13-6-9-15(10-7-13)25-19-11-8-14(12-17(19)22(23)24)20-21-16-4-2-3-5-18(16)26-20/h2-12H,1H3
InChIKeyVBBOCVYIMRPJAY-UHFFFAOYSA-N
MW378.48 g/mol
LogP6.33
Rot. Bonds4

About 2-[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]-1,3-benzothiazole

2-[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]-1,3-benzothiazole (PubChem CID 126201697) has the molecular formula C20H14N2O2S2 and a molecular weight of 378.48 g/mol. Its IUPAC name is 2-[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]-1,3-benzothiazole
PubChem CID126201697
Molecular FormulaC20H14N2O2S2
Molecular Weight378.48 g/mol
Exact Mass378.05
IUPAC Name2-[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]-1,3-benzothiazole
SMILESCc1ccc(Sc2ccc(-c3nc4ccccc4s3)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C20H14N2O2S2/c1-13-6-9-15(10-7-13)25-19-11-8-14(12-17(19)22(23)24)20-21-16-4-2-3-5-18(16)26-20/h2-12H,1H3
InChIKeyVBBOCVYIMRPJAY-UHFFFAOYSA-N
XLogP6.33
TPSA56.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.48
LogP ≤ 56.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[(4-methoxyphenyl)methylsulfanyl]-3-nitrophenyl]-1,3-benzothiazole
CID 71567522
2-(3-nitro-4-piperidin-1-ylphenyl)-1,3-benzothiazole
CID 126199871
2-(4-amino-3-nitrophenyl)-1,3-benzothiazol-6-ol
CID 102106626
5-(1,3-benzothiazol-2-ylsulfanyl)-2-nitroaniline
CID 13458466
N-[[4-(1,3-benzothiazol-2-yl)phenyl]methyl]-3-methyl-4-nitrobenzamide
CID 3935522
2-[4-(4-fluorophenyl)sulfanylphenyl]-1,3-benzothiazole
CID 54671861
1-(4-chlorophenyl)sulfanyl-4-methyl-2-nitrobenzene
CID 91875621
N-[5-(1,3-benzothiazol-2-yl)-2-pyridinyl]-5-methylsulfanyl-2-nitrobenzamide
CID 112803632
4-(4-methylphenyl)sulfanyl-3-nitrobenzoate
CID 6924354
2-[(E)-2-[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]ethenyl]quinoline-4-carboxylic acid
CID 6216959
2-[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]-1,3-dithiolane
CID 2747654
4-(6-bromo-1,3-benzothiazol-2-yl)-2-nitroaniline
CID 79520494

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]-1,3-benzothiazole?
The IUPAC name of 2-[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]-1,3-benzothiazole (CID 126201697) is 2-[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]-1,3-benzothiazole.
What is the SMILES notation for 2-[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]-1,3-benzothiazole?
The canonical SMILES for 2-[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]-1,3-benzothiazole is Cc1ccc(Sc2ccc(-c3nc4ccccc4s3)cc2[N+](=O)[O-])cc1.
What is the InChIKey of 2-[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]-1,3-benzothiazole?
The InChIKey is VBBOCVYIMRPJAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14N2O2S2/c1-13-6-9-15(10-7-13)25-19-11-8-14(12-17(19)22(23)24)20-21-16-4-2-3-5-18(16)26-20/h2-12H,1H3.
What are the key properties of 2-[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]-1,3-benzothiazole?
2-[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]-1,3-benzothiazole has a molecular weight of 378.48 g/mol, XLogP of 6.33, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]-1,3-benzothiazole is sourced from PubChem (CID 126201697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).