N-[3-(2-methylsulfanylethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]-5-nitrothiophene-2-carboxamide

C16H15N3O5S4 — CID 41125516

IUPACN-[3-(2-methylsulfanylethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]-5-nitrothiophene-2-carboxamide
SMILESCSCCn1/c(=N/C(=O)c2ccc([N+](=O)[O-])s2)sc2cc(S(C)(=O)=O)ccc21
InChIInChI=1S/C16H15N3O5S4/c1-25-8-7-18-11-4-3-10(28(2,23)24)9-13(11)27-16(18)17-15(20)12-5-6-14(26-12)19(21)22/h3-6,9H,7-8H2,1-2H3/b17-16-
InChIKeyVQFJFNGHCZVCAF-MSUUIHNZSA-N
MW457.58 g/mol
LogP3.18
Rot. Bonds6

About N-[3-(2-methylsulfanylethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]-5-nitrothiophene-2-carboxamide

N-[3-(2-methylsulfanylethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]-5-nitrothiophene-2-carboxamide (PubChem CID 41125516) has the molecular formula C16H15N3O5S4 and a molecular weight of 457.58 g/mol. Its IUPAC name is N-[3-(2-methylsulfanylethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]-5-nitrothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[3-(2-methylsulfanylethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]-5-nitrothiophene-2-carboxamide
PubChem CID41125516
Molecular FormulaC16H15N3O5S4
Molecular Weight457.58 g/mol
Exact Mass456.99
IUPAC NameN-[3-(2-methylsulfanylethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]-5-nitrothiophene-2-carboxamide
SMILESCSCCn1/c(=N/C(=O)c2ccc([N+](=O)[O-])s2)sc2cc(S(C)(=O)=O)ccc21
InChIInChI=1S/C16H15N3O5S4/c1-25-8-7-18-11-4-3-10(28(2,23)24)9-13(11)27-16(18)17-15(20)12-5-6-14(26-12)19(21)22/h3-6,9H,7-8H2,1-2H3/b17-16-
InChIKeyVQFJFNGHCZVCAF-MSUUIHNZSA-N
XLogP3.18
TPSA111.64 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.58
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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

N-[3-(2-methylsulfanylethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]-4-nitrobenzamide
CID 41125498
N-[3-(2-methylsulfanylethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]acetamide
CID 41125491
4-acetyl-N-[3-(2-methylsulfanylethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]benzamide
CID 41125515
4-bromo-N-[3-(2-methylsulfanylethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]benzamide
CID 41125503
N-[3-(2-methylsulfanylethyl)-6-nitro-1,3-benzothiazol-2-ylidene]-2-(4-methylsulfonylphenyl)acetamide
CID 42522910
N-[6-ethyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-4-methylsulfonylbenzamide
CID 41125068
N-(3-ethyl-6-methyl-1,3-benzothiazol-2-ylidene)-5-nitrothiophene-2-carboxamide
CID 4123845
4-benzyl-N-[3-(2-methylsulfanylethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]benzamide
CID 41125540
3-methoxy-N-[3-(2-methylsulfanylethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]benzamide
CID 41125506
N-[3-(2-methylsulfanylethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]-3-(trifluoromethyl)benzamide
CID 41125523
1-ethyl-N-[3-(2-methylsulfanylethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]pyrazole-3-carboxamide
CID 42111603
N-[3-(2-methylsulfanylethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]-5,6,7,8-tetrahydronaphthalene-2-carboxamide
CID 41125541

Frequently Asked Questions

What is the IUPAC name of N-[3-(2-methylsulfanylethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]-5-nitrothiophene-2-carboxamide?
The IUPAC name of N-[3-(2-methylsulfanylethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]-5-nitrothiophene-2-carboxamide (CID 41125516) is N-[3-(2-methylsulfanylethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]-5-nitrothiophene-2-carboxamide.
What is the SMILES notation for N-[3-(2-methylsulfanylethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]-5-nitrothiophene-2-carboxamide?
The canonical SMILES for N-[3-(2-methylsulfanylethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]-5-nitrothiophene-2-carboxamide is CSCCn1/c(=N/C(=O)c2ccc([N+](=O)[O-])s2)sc2cc(S(C)(=O)=O)ccc21.
What is the InChIKey of N-[3-(2-methylsulfanylethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]-5-nitrothiophene-2-carboxamide?
The InChIKey is VQFJFNGHCZVCAF-MSUUIHNZSA-N. The full InChI is InChI=1S/C16H15N3O5S4/c1-25-8-7-18-11-4-3-10(28(2,23)24)9-13(11)27-16(18)17-15(20)12-5-6-14(26-12)19(21)22/h3-6,9H,7-8H2,1-2H3/b17-16-.
What are the key properties of N-[3-(2-methylsulfanylethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]-5-nitrothiophene-2-carboxamide?
N-[3-(2-methylsulfanylethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]-5-nitrothiophene-2-carboxamide has a molecular weight of 457.58 g/mol, XLogP of 3.18, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2-methylsulfanylethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]-5-nitrothiophene-2-carboxamide is sourced from PubChem (CID 41125516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).