2-[4-[(4-methoxyphenyl)methylsulfanyl]-3-nitrophenyl]-1,3-benzothiazole

C21H16N2O3S2 — CID 71567522

IUPAC2-[4-[(4-methoxyphenyl)methylsulfanyl]-3-nitrophenyl]-1,3-benzothiazole
SMILESCOc1ccc(CSc2ccc(-c3nc4ccccc4s3)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C21H16N2O3S2/c1-26-16-9-6-14(7-10-16)13-27-20-11-8-15(12-18(20)23(24)25)21-22-17-4-2-3-5-19(17)28-21/h2-12H,13H2,1H3
InChIKeyNSPVZWWJWYXNLX-UHFFFAOYSA-N
MW408.50 g/mol
LogP6.17
Rot. Bonds6

About 2-[4-[(4-methoxyphenyl)methylsulfanyl]-3-nitrophenyl]-1,3-benzothiazole

2-[4-[(4-methoxyphenyl)methylsulfanyl]-3-nitrophenyl]-1,3-benzothiazole (PubChem CID 71567522) has the molecular formula C21H16N2O3S2 and a molecular weight of 408.50 g/mol. Its IUPAC name is 2-[4-[(4-methoxyphenyl)methylsulfanyl]-3-nitrophenyl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[4-[(4-methoxyphenyl)methylsulfanyl]-3-nitrophenyl]-1,3-benzothiazole
PubChem CID71567522
Molecular FormulaC21H16N2O3S2
Molecular Weight408.50 g/mol
Exact Mass408.06
IUPAC Name2-[4-[(4-methoxyphenyl)methylsulfanyl]-3-nitrophenyl]-1,3-benzothiazole
SMILESCOc1ccc(CSc2ccc(-c3nc4ccccc4s3)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C21H16N2O3S2/c1-26-16-9-6-14(7-10-16)13-27-20-11-8-15(12-18(20)23(24)25)21-22-17-4-2-3-5-19(17)28-21/h2-12H,13H2,1H3
InChIKeyNSPVZWWJWYXNLX-UHFFFAOYSA-N
XLogP6.17
TPSA65.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.50
LogP ≤ 56.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

4-(1,3-benzothiazol-2-yl)-N-[2-[(4-methoxyphenyl)methylsulfanyl]ethyl]-2-nitroaniline
CID 71568163
2-[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]-1,3-benzothiazole
CID 126201697
N'-[5-(1,3-benzothiazol-2-yl)-2-[(4-methoxyphenyl)methylsulfanyl]phenyl]-N-[2-[(4-methoxyphenyl)methylsulfanyl]ethyl]ethane-1,2-diamine
CID 71567659
2-chloro-N-[5-(6-methoxy-1,3-benzothiazol-2-yl)-2-[(4-methoxyphenyl)methylsulfanyl]phenyl]acetamide
CID 71567915
2-benzylsulfanyl-4-(4-methoxyphenoxy)-1-nitrobenzene
CID 155676069
2-(4-ethylphenyl)-1,3-benzothiazole
CID 17307932
2-chloro-N-[5-(6-fluoro-1,3-benzothiazol-2-yl)-2-[(4-methoxyphenyl)methylsulfanyl]phenyl]acetamide
CID 71567789
2-[4-(ethylsulfanylmethyl)phenyl]-1,3-benzothiazole
CID 14762301
2-[3-(4-nitrophenoxy)phenyl]-1,3-benzothiazole
CID 9319908
2-(3-nitro-4-piperidin-1-ylphenyl)-1,3-benzothiazole
CID 126199871
2-[4-(1,3-benzothiazol-2-yl)phenoxy]-N-[(4-methoxyphenyl)methyl]acetamide
CID 7706771
2-methoxy-1-[(4-methoxyphenyl)methylsulfanyl]-4-nitrobenzene
CID 165353760

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4-methoxyphenyl)methylsulfanyl]-3-nitrophenyl]-1,3-benzothiazole?
The IUPAC name of 2-[4-[(4-methoxyphenyl)methylsulfanyl]-3-nitrophenyl]-1,3-benzothiazole (CID 71567522) is 2-[4-[(4-methoxyphenyl)methylsulfanyl]-3-nitrophenyl]-1,3-benzothiazole.
What is the SMILES notation for 2-[4-[(4-methoxyphenyl)methylsulfanyl]-3-nitrophenyl]-1,3-benzothiazole?
The canonical SMILES for 2-[4-[(4-methoxyphenyl)methylsulfanyl]-3-nitrophenyl]-1,3-benzothiazole is COc1ccc(CSc2ccc(-c3nc4ccccc4s3)cc2[N+](=O)[O-])cc1.
What is the InChIKey of 2-[4-[(4-methoxyphenyl)methylsulfanyl]-3-nitrophenyl]-1,3-benzothiazole?
The InChIKey is NSPVZWWJWYXNLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N2O3S2/c1-26-16-9-6-14(7-10-16)13-27-20-11-8-15(12-18(20)23(24)25)21-22-17-4-2-3-5-19(17)28-21/h2-12H,13H2,1H3.
What are the key properties of 2-[4-[(4-methoxyphenyl)methylsulfanyl]-3-nitrophenyl]-1,3-benzothiazole?
2-[4-[(4-methoxyphenyl)methylsulfanyl]-3-nitrophenyl]-1,3-benzothiazole has a molecular weight of 408.50 g/mol, XLogP of 6.17, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4-methoxyphenyl)methylsulfanyl]-3-nitrophenyl]-1,3-benzothiazole is sourced from PubChem (CID 71567522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).