2-[(2-methylsulfanyl-1,3-benzothiazol-6-yl)iminomethyl]-4-nitrophenol

C15H11N3O3S2 — CID 741409

IUPAC2-[(2-methylsulfanyl-1,3-benzothiazol-6-yl)iminomethyl]-4-nitrophenol
SMILESCSc1nc2ccc(/N=C/c3cc([N+](=O)[O-])ccc3O)cc2s1
InChIInChI=1S/C15H11N3O3S2/c1-22-15-17-12-4-2-10(7-14(12)23-15)16-8-9-6-11(18(20)21)3-5-13(9)19/h2-8,19H,1H3/b16-8+
InChIKeyYWFUBBCQXNCLBB-LZYBPNLTSA-N
MW345.41 g/mol
LogP4.38
Rot. Bonds4

About 2-[(2-methylsulfanyl-1,3-benzothiazol-6-yl)iminomethyl]-4-nitrophenol

2-[(2-methylsulfanyl-1,3-benzothiazol-6-yl)iminomethyl]-4-nitrophenol (PubChem CID 741409) has the molecular formula C15H11N3O3S2 and a molecular weight of 345.41 g/mol. Its IUPAC name is 2-[(2-methylsulfanyl-1,3-benzothiazol-6-yl)iminomethyl]-4-nitrophenol.

Molecular Properties

Compound Name2-[(2-methylsulfanyl-1,3-benzothiazol-6-yl)iminomethyl]-4-nitrophenol
PubChem CID741409
Molecular FormulaC15H11N3O3S2
Molecular Weight345.41 g/mol
Exact Mass345.02
IUPAC Name2-[(2-methylsulfanyl-1,3-benzothiazol-6-yl)iminomethyl]-4-nitrophenol
SMILESCSc1nc2ccc(/N=C/c3cc([N+](=O)[O-])ccc3O)cc2s1
InChIInChI=1S/C15H11N3O3S2/c1-22-15-17-12-4-2-10(7-14(12)23-15)16-8-9-6-11(18(20)21)3-5-13(9)19/h2-8,19H,1H3/b16-8+
InChIKeyYWFUBBCQXNCLBB-LZYBPNLTSA-N
XLogP4.38
TPSA88.62 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.41
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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'}

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Related Compounds

4-Amino-2-(1,3-benzothiazol-2-yl)phenol
CID 738658
2-[(2-Octylsulfanyl-1,3-benzothiazol-6-yl)iminomethyl]phenol
CID 331973
2-(2-Benzo[d]thiazolyl)-4-nitrophenol
CID 234665
2-(1,3-benzothiazol-2-ylsulfanyl)-N'-[(E)-(2-hydroxy-5-nitrophenyl)methylidene]acetohydrazide
CID 135545414
6-Benzothiazolol, 2-(4-nitrophenyl)-
CID 10890999
2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(2-hydroxy-5-nitrophenyl)methyl]acetamide
CID 3783354
2-{(E)-[2-(1,3-benzothiazol-2-yl)hydrazinylidene]methyl}-4-nitrophenol
CID 135443008
(6E)-6-[({2-[(Prop-2-en-1-yl)sulfanyl]-1,3-benzothiazol-6-yl}amino)methylidene]cyclohexa-2,4-dien-1-one
CID 331967
(6E)-6-[({2-[(2-Hydroxyethyl)sulfanyl]-1,3-benzothiazol-6-yl}amino)methylidene]cyclohexa-2,4-dien-1-one
CID 331977
4-[(E)-({2-[(4-bromobenzyl)sulfanyl]-1,3-benzothiazol-6-yl}imino)methyl]-2-nitrophenol
CID 5038093
2-[(E)-2-(6-nitro-1,3-benzothiazol-2-yl)ethenyl]benzene-1,4-diol
CID 177372622
4-[(E)-2-(6-nitro-1,3-benzothiazol-2-yl)ethenyl]benzene-1,2-diol
CID 177650888

Frequently Asked Questions

What is the IUPAC name of 2-[(2-methylsulfanyl-1,3-benzothiazol-6-yl)iminomethyl]-4-nitrophenol?
The IUPAC name of 2-[(2-methylsulfanyl-1,3-benzothiazol-6-yl)iminomethyl]-4-nitrophenol (CID 741409) is 2-[(2-methylsulfanyl-1,3-benzothiazol-6-yl)iminomethyl]-4-nitrophenol.
What is the SMILES notation for 2-[(2-methylsulfanyl-1,3-benzothiazol-6-yl)iminomethyl]-4-nitrophenol?
The canonical SMILES for 2-[(2-methylsulfanyl-1,3-benzothiazol-6-yl)iminomethyl]-4-nitrophenol is CSc1nc2ccc(/N=C/c3cc([N+](=O)[O-])ccc3O)cc2s1.
What is the InChIKey of 2-[(2-methylsulfanyl-1,3-benzothiazol-6-yl)iminomethyl]-4-nitrophenol?
The InChIKey is YWFUBBCQXNCLBB-LZYBPNLTSA-N. The full InChI is InChI=1S/C15H11N3O3S2/c1-22-15-17-12-4-2-10(7-14(12)23-15)16-8-9-6-11(18(20)21)3-5-13(9)19/h2-8,19H,1H3/b16-8+.
What are the key properties of 2-[(2-methylsulfanyl-1,3-benzothiazol-6-yl)iminomethyl]-4-nitrophenol?
2-[(2-methylsulfanyl-1,3-benzothiazol-6-yl)iminomethyl]-4-nitrophenol has a molecular weight of 345.41 g/mol, XLogP of 4.38, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methylsulfanyl-1,3-benzothiazol-6-yl)iminomethyl]-4-nitrophenol is sourced from PubChem (CID 741409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).