N-(3-methyl-1,3-benzothiazol-2-ylidene)-4-methylsulfonyl-3-nitrobenzamide

C16H13N3O5S2 — CID 26901317

IUPACN-(3-methyl-1,3-benzothiazol-2-ylidene)-4-methylsulfonyl-3-nitrobenzamide
SMILESCn1/c(=N/C(=O)c2ccc(S(C)(=O)=O)c([N+](=O)[O-])c2)sc2ccccc21
InChIInChI=1S/C16H13N3O5S2/c1-18-11-5-3-4-6-13(11)25-16(18)17-15(20)10-7-8-14(26(2,23)24)12(9-10)19(21)22/h3-9H,1-2H3/b17-16-
InChIKeyCYDXPHGUHFFPDP-MSUUIHNZSA-N
MW391.43 g/mol
LogP2.29
Rot. Bonds3

About N-(3-methyl-1,3-benzothiazol-2-ylidene)-4-methylsulfonyl-3-nitrobenzamide

N-(3-methyl-1,3-benzothiazol-2-ylidene)-4-methylsulfonyl-3-nitrobenzamide (PubChem CID 26901317) has the molecular formula C16H13N3O5S2 and a molecular weight of 391.43 g/mol. Its IUPAC name is N-(3-methyl-1,3-benzothiazol-2-ylidene)-4-methylsulfonyl-3-nitrobenzamide.

Molecular Properties

Compound NameN-(3-methyl-1,3-benzothiazol-2-ylidene)-4-methylsulfonyl-3-nitrobenzamide
PubChem CID26901317
Molecular FormulaC16H13N3O5S2
Molecular Weight391.43 g/mol
Exact Mass391.03
IUPAC NameN-(3-methyl-1,3-benzothiazol-2-ylidene)-4-methylsulfonyl-3-nitrobenzamide
SMILESCn1/c(=N/C(=O)c2ccc(S(C)(=O)=O)c([N+](=O)[O-])c2)sc2ccccc21
InChIInChI=1S/C16H13N3O5S2/c1-18-11-5-3-4-6-13(11)25-16(18)17-15(20)10-7-8-14(26(2,23)24)12(9-10)19(21)22/h3-9H,1-2H3/b17-16-
InChIKeyCYDXPHGUHFFPDP-MSUUIHNZSA-N
XLogP2.29
TPSA111.64 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.43
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-(methylamino)-N-(3-methyl-1,3-benzothiazol-2-ylidene)-3-nitrobenzamide
CID 7892459
N-(3-methyl-1,3-benzothiazol-2-ylidene)-4-nitrobenzamide
CID 8696411
4-methyl-N-(3-methyl-1,3-benzothiazol-2-ylidene)benzamide
CID 2330376
methyl 3-methyl-2-(2-nitrobenzoyl)imino-1,3-benzothiazole-6-carboxylate
CID 5203688
N-(3-methyl-1,3-benzothiazol-2-ylidene)-4-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzamide
CID 41073013
1-(3-methyl-1,3-benzothiazol-2-ylidene)-3-(2-nitrophenyl)thiourea
CID 23988346
N-[3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-4-morpholin-4-yl-3-nitrobenzamide
CID 43938185
N-(3-methyl-6-propan-2-yl-1,3-benzothiazol-2-ylidene)-2-nitrobenzamide
CID 41235704
N-(3-methyl-1,3-benzothiazol-2-ylidene)-4-(4-methylpiperidin-1-yl)sulfonylbenzamide
CID 4291910
3-[(4-chlorophenyl)sulfonylamino]-N-(3-methyl-1,3-benzothiazol-2-ylidene)benzamide
CID 121042699
N-[3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-nitrobenzamide
CID 5159986
N-(6-fluoro-3-methyl-1,3-benzothiazol-2-ylidene)-3-nitrobenzamide
CID 4183334

Frequently Asked Questions

What is the IUPAC name of N-(3-methyl-1,3-benzothiazol-2-ylidene)-4-methylsulfonyl-3-nitrobenzamide?
The IUPAC name of N-(3-methyl-1,3-benzothiazol-2-ylidene)-4-methylsulfonyl-3-nitrobenzamide (CID 26901317) is N-(3-methyl-1,3-benzothiazol-2-ylidene)-4-methylsulfonyl-3-nitrobenzamide.
What is the SMILES notation for N-(3-methyl-1,3-benzothiazol-2-ylidene)-4-methylsulfonyl-3-nitrobenzamide?
The canonical SMILES for N-(3-methyl-1,3-benzothiazol-2-ylidene)-4-methylsulfonyl-3-nitrobenzamide is Cn1/c(=N/C(=O)c2ccc(S(C)(=O)=O)c([N+](=O)[O-])c2)sc2ccccc21.
What is the InChIKey of N-(3-methyl-1,3-benzothiazol-2-ylidene)-4-methylsulfonyl-3-nitrobenzamide?
The InChIKey is CYDXPHGUHFFPDP-MSUUIHNZSA-N. The full InChI is InChI=1S/C16H13N3O5S2/c1-18-11-5-3-4-6-13(11)25-16(18)17-15(20)10-7-8-14(26(2,23)24)12(9-10)19(21)22/h3-9H,1-2H3/b17-16-.
What are the key properties of N-(3-methyl-1,3-benzothiazol-2-ylidene)-4-methylsulfonyl-3-nitrobenzamide?
N-(3-methyl-1,3-benzothiazol-2-ylidene)-4-methylsulfonyl-3-nitrobenzamide has a molecular weight of 391.43 g/mol, XLogP of 2.29, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methyl-1,3-benzothiazol-2-ylidene)-4-methylsulfonyl-3-nitrobenzamide is sourced from PubChem (CID 26901317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).