4-(1,3-benzothiazol-2-yl)-N-[2-[(4-methoxyphenyl)methylsulfanyl]ethyl]-2-nitroaniline

C23H21N3O3S2 — CID 71568163

IUPAC4-(1,3-benzothiazol-2-yl)-N-[2-[(4-methoxyphenyl)methylsulfanyl]ethyl]-2-nitroaniline
SMILESCOc1ccc(CSCCNc2ccc(-c3nc4ccccc4s3)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C23H21N3O3S2/c1-29-18-9-6-16(7-10-18)15-30-13-12-24-19-11-8-17(14-21(19)26(27)28)23-25-20-4-2-3-5-22(20)31-23/h2-11,14,24H,12-13,15H2,1H3
InChIKeyIMDAMIUPUMLYIQ-UHFFFAOYSA-N
MW451.57 g/mol
LogP6.23
Rot. Bonds9

About 4-(1,3-benzothiazol-2-yl)-N-[2-[(4-methoxyphenyl)methylsulfanyl]ethyl]-2-nitroaniline

4-(1,3-benzothiazol-2-yl)-N-[2-[(4-methoxyphenyl)methylsulfanyl]ethyl]-2-nitroaniline (PubChem CID 71568163) has the molecular formula C23H21N3O3S2 and a molecular weight of 451.57 g/mol. Its IUPAC name is 4-(1,3-benzothiazol-2-yl)-N-[2-[(4-methoxyphenyl)methylsulfanyl]ethyl]-2-nitroaniline.

Molecular Properties

Compound Name4-(1,3-benzothiazol-2-yl)-N-[2-[(4-methoxyphenyl)methylsulfanyl]ethyl]-2-nitroaniline
PubChem CID71568163
Molecular FormulaC23H21N3O3S2
Molecular Weight451.57 g/mol
Exact Mass451.10
IUPAC Name4-(1,3-benzothiazol-2-yl)-N-[2-[(4-methoxyphenyl)methylsulfanyl]ethyl]-2-nitroaniline
SMILESCOc1ccc(CSCCNc2ccc(-c3nc4ccccc4s3)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C23H21N3O3S2/c1-29-18-9-6-16(7-10-18)15-30-13-12-24-19-11-8-17(14-21(19)26(27)28)23-25-20-4-2-3-5-22(20)31-23/h2-11,14,24H,12-13,15H2,1H3
InChIKeyIMDAMIUPUMLYIQ-UHFFFAOYSA-N
XLogP6.23
TPSA77.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.57
LogP ≤ 56.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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
N'-[5-(1,3-benzothiazol-2-yl)-2-[(4-methoxyphenyl)methylsulfanyl]phenyl]-N-[2-[(4-methoxyphenyl)methylsulfanyl]ethyl]ethane-1,2-diamine
CID 71567659
4-(6-methoxy-1,3-benzothiazol-2-yl)-1-N-[2-[(4-methoxyphenyl)methylsulfanyl]ethyl]-2-N-(2-methylsulfanylethyl)benzene-1,2-diamine
CID 71568434
N'-[4-(6-fluoro-1,3-benzothiazol-2-yl)-2-[(4-methoxyphenyl)methylsulfanyl]phenyl]-N-[2-[(4-methoxyphenyl)methylsulfanyl]ethyl]ethane-1,2-diamine
CID 71568162
2-[4-(ethylsulfanylmethyl)phenyl]-1,3-benzothiazole
CID 14762301
N-[5-(1,3-benzothiazol-2-yl)-2-methylphenyl]-2-(4-methoxyphenoxy)acetamide
CID 1348850
2-[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]-1,3-benzothiazole
CID 126201697
N-[2-(4-methoxyphenyl)ethyl]-2,4-dinitroaniline
CID 9281277
3-(1,3-benzothiazol-2-yl)-N-[(4-fluoro-3-nitrophenyl)methyl]aniline
CID 134814587
2-[4-(1,3-benzothiazol-2-yl)phenoxy]-N-[(4-methoxyphenyl)methyl]acetamide
CID 7706771
[1-(4-methoxy-2-nitroanilino)-1-oxopropan-2-yl] 2-(1,3-benzothiazol-2-ylsulfanyl)acetate
CID 46623823
4-iodo-N-[2-(4-methoxyphenyl)ethyl]-2-nitroaniline
CID 66065256

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzothiazol-2-yl)-N-[2-[(4-methoxyphenyl)methylsulfanyl]ethyl]-2-nitroaniline?
The IUPAC name of 4-(1,3-benzothiazol-2-yl)-N-[2-[(4-methoxyphenyl)methylsulfanyl]ethyl]-2-nitroaniline (CID 71568163) is 4-(1,3-benzothiazol-2-yl)-N-[2-[(4-methoxyphenyl)methylsulfanyl]ethyl]-2-nitroaniline.
What is the SMILES notation for 4-(1,3-benzothiazol-2-yl)-N-[2-[(4-methoxyphenyl)methylsulfanyl]ethyl]-2-nitroaniline?
The canonical SMILES for 4-(1,3-benzothiazol-2-yl)-N-[2-[(4-methoxyphenyl)methylsulfanyl]ethyl]-2-nitroaniline is COc1ccc(CSCCNc2ccc(-c3nc4ccccc4s3)cc2[N+](=O)[O-])cc1.
What is the InChIKey of 4-(1,3-benzothiazol-2-yl)-N-[2-[(4-methoxyphenyl)methylsulfanyl]ethyl]-2-nitroaniline?
The InChIKey is IMDAMIUPUMLYIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O3S2/c1-29-18-9-6-16(7-10-18)15-30-13-12-24-19-11-8-17(14-21(19)26(27)28)23-25-20-4-2-3-5-22(20)31-23/h2-11,14,24H,12-13,15H2,1H3.
What are the key properties of 4-(1,3-benzothiazol-2-yl)-N-[2-[(4-methoxyphenyl)methylsulfanyl]ethyl]-2-nitroaniline?
4-(1,3-benzothiazol-2-yl)-N-[2-[(4-methoxyphenyl)methylsulfanyl]ethyl]-2-nitroaniline has a molecular weight of 451.57 g/mol, XLogP of 6.23, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzothiazol-2-yl)-N-[2-[(4-methoxyphenyl)methylsulfanyl]ethyl]-2-nitroaniline is sourced from PubChem (CID 71568163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).