N-(6-methylsulfonyl-3-propyl-1,3-benzothiazol-2-ylidene)-3,5-dinitrobenzamide

C18H16N4O7S2 — CID 43985159

IUPACN-(6-methylsulfonyl-3-propyl-1,3-benzothiazol-2-ylidene)-3,5-dinitrobenzamide
SMILESCCCn1/c(=N/C(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)sc2cc(S(C)(=O)=O)ccc21
InChIInChI=1S/C18H16N4O7S2/c1-3-6-20-15-5-4-14(31(2,28)29)10-16(15)30-18(20)19-17(23)11-7-12(21(24)25)9-13(8-11)22(26)27/h4-5,7-10H,3,6H2,1-2H3/b19-18-
InChIKeyWGQANTCIXXXHJD-HNENSFHCSA-N
MW464.48 g/mol
LogP3.07
Rot. Bonds6

About N-(6-methylsulfonyl-3-propyl-1,3-benzothiazol-2-ylidene)-3,5-dinitrobenzamide

N-(6-methylsulfonyl-3-propyl-1,3-benzothiazol-2-ylidene)-3,5-dinitrobenzamide (PubChem CID 43985159) has the molecular formula C18H16N4O7S2 and a molecular weight of 464.48 g/mol. Its IUPAC name is N-(6-methylsulfonyl-3-propyl-1,3-benzothiazol-2-ylidene)-3,5-dinitrobenzamide.

Molecular Properties

Compound NameN-(6-methylsulfonyl-3-propyl-1,3-benzothiazol-2-ylidene)-3,5-dinitrobenzamide
PubChem CID43985159
Molecular FormulaC18H16N4O7S2
Molecular Weight464.48 g/mol
Exact Mass464.05
IUPAC NameN-(6-methylsulfonyl-3-propyl-1,3-benzothiazol-2-ylidene)-3,5-dinitrobenzamide
SMILESCCCn1/c(=N/C(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)sc2cc(S(C)(=O)=O)ccc21
InChIInChI=1S/C18H16N4O7S2/c1-3-6-20-15-5-4-14(31(2,28)29)10-16(15)30-18(20)19-17(23)11-7-12(21(24)25)9-13(8-11)22(26)27/h4-5,7-10H,3,6H2,1-2H3/b19-18-
InChIKeyWGQANTCIXXXHJD-HNENSFHCSA-N
XLogP3.07
TPSA154.78 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.48
LogP ≤ 53.07
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-(6-bromo-3-propyl-1,3-benzothiazol-2-ylidene)-3,5-dinitrobenzamide
CID 43984817
methyl 2-[2-(3,5-dinitrobenzoyl)imino-6-methylsulfonyl-1,3-benzothiazol-3-yl]acetate
CID 5076207
4-(diethylsulfamoyl)-N-(6-methylsulfonyl-3-propyl-1,3-benzothiazol-2-ylidene)benzamide
CID 43985079
N-[3-(2-methylsulfanylethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]-4-nitrobenzamide
CID 41125498
N-(6-methylsulfonyl-3-propyl-1,3-benzothiazol-2-ylidene)-3-(4-nitrophenyl)prop-2-enamide
CID 74909125
3-chloro-N-(6-methylsulfonyl-3-propyl-1,3-benzothiazol-2-ylidene)benzamide
CID 8612982
3,4-dimethoxy-N-(6-methylsulfonyl-3-propyl-1,3-benzothiazol-2-ylidene)benzamide
CID 43985096
4-(azepan-1-ylsulfonyl)-N-(6-methylsulfonyl-3-propyl-1,3-benzothiazol-2-ylidene)benzamide
CID 43985100
N-(6-nitro-3-propyl-1,3-benzothiazol-2-ylidene)acetamide
CID 7540732
2,5-dichloro-N-(6-methylsulfonyl-3-propyl-1,3-benzothiazol-2-ylidene)benzamide
CID 43985105
4-[bis(prop-2-enyl)sulfamoyl]-N-(6-methylsulfonyl-3-propyl-1,3-benzothiazol-2-ylidene)benzamide
CID 43985122
4-(dimethylamino)-N-(6-nitro-3-propyl-1,3-benzothiazol-2-ylidene)benzamide
CID 8612961

Frequently Asked Questions

What is the IUPAC name of N-(6-methylsulfonyl-3-propyl-1,3-benzothiazol-2-ylidene)-3,5-dinitrobenzamide?
The IUPAC name of N-(6-methylsulfonyl-3-propyl-1,3-benzothiazol-2-ylidene)-3,5-dinitrobenzamide (CID 43985159) is N-(6-methylsulfonyl-3-propyl-1,3-benzothiazol-2-ylidene)-3,5-dinitrobenzamide.
What is the SMILES notation for N-(6-methylsulfonyl-3-propyl-1,3-benzothiazol-2-ylidene)-3,5-dinitrobenzamide?
The canonical SMILES for N-(6-methylsulfonyl-3-propyl-1,3-benzothiazol-2-ylidene)-3,5-dinitrobenzamide is CCCn1/c(=N/C(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)sc2cc(S(C)(=O)=O)ccc21.
What is the InChIKey of N-(6-methylsulfonyl-3-propyl-1,3-benzothiazol-2-ylidene)-3,5-dinitrobenzamide?
The InChIKey is WGQANTCIXXXHJD-HNENSFHCSA-N. The full InChI is InChI=1S/C18H16N4O7S2/c1-3-6-20-15-5-4-14(31(2,28)29)10-16(15)30-18(20)19-17(23)11-7-12(21(24)25)9-13(8-11)22(26)27/h4-5,7-10H,3,6H2,1-2H3/b19-18-.
What are the key properties of N-(6-methylsulfonyl-3-propyl-1,3-benzothiazol-2-ylidene)-3,5-dinitrobenzamide?
N-(6-methylsulfonyl-3-propyl-1,3-benzothiazol-2-ylidene)-3,5-dinitrobenzamide has a molecular weight of 464.48 g/mol, XLogP of 3.07, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-methylsulfonyl-3-propyl-1,3-benzothiazol-2-ylidene)-3,5-dinitrobenzamide is sourced from PubChem (CID 43985159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).