N-benzo[e][1,3]benzothiazol-2-yl-5-methyl-4-nitrothiophene-2-carboxamide

C17H11N3O3S2 — CID 39299357

IUPACN-benzo[e][1,3]benzothiazol-2-yl-5-methyl-4-nitrothiophene-2-carboxamide
SMILESCc1sc(C(=O)Nc2nc3c(ccc4ccccc43)s2)cc1[N+](=O)[O-]
InChIInChI=1S/C17H11N3O3S2/c1-9-12(20(22)23)8-14(24-9)16(21)19-17-18-15-11-5-3-2-4-10(11)6-7-13(15)25-17/h2-8H,1H3,(H,18,19,21)
InChIKeyDJUZAHRRRHXRDH-UHFFFAOYSA-N
MW369.43 g/mol
LogP4.98
Rot. Bonds3

About N-benzo[e][1,3]benzothiazol-2-yl-5-methyl-4-nitrothiophene-2-carboxamide

N-benzo[e][1,3]benzothiazol-2-yl-5-methyl-4-nitrothiophene-2-carboxamide (PubChem CID 39299357) has the molecular formula C17H11N3O3S2 and a molecular weight of 369.43 g/mol. Its IUPAC name is N-benzo[e][1,3]benzothiazol-2-yl-5-methyl-4-nitrothiophene-2-carboxamide.

Molecular Properties

Compound NameN-benzo[e][1,3]benzothiazol-2-yl-5-methyl-4-nitrothiophene-2-carboxamide
PubChem CID39299357
Molecular FormulaC17H11N3O3S2
Molecular Weight369.43 g/mol
Exact Mass369.02
IUPAC NameN-benzo[e][1,3]benzothiazol-2-yl-5-methyl-4-nitrothiophene-2-carboxamide
SMILESCc1sc(C(=O)Nc2nc3c(ccc4ccccc43)s2)cc1[N+](=O)[O-]
InChIInChI=1S/C17H11N3O3S2/c1-9-12(20(22)23)8-14(24-9)16(21)19-17-18-15-11-5-3-2-4-10(11)6-7-13(15)25-17/h2-8H,1H3,(H,18,19,21)
InChIKeyDJUZAHRRRHXRDH-UHFFFAOYSA-N
XLogP4.98
TPSA85.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.43
LogP ≤ 54.98
H-Bond Donors ≤ 51
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

N-benzo[e][1,3]benzothiazol-2-yl-5-chloro-2-nitrobenzamide
CID 4621765
N-benzo[e][1,3]benzothiazol-2-ylbenzamide
CID 2120985
N-benzo[e][1,3]benzothiazol-2-yl-3-methyl-1,2-oxazole-5-carboxamide
CID 16616263
N-benzo[e][1,3]benzothiazol-2-yl-3,5-dimethoxybenzamide
CID 5244881
N-benzo[e][1,3]benzothiazol-2-yl-5-bromo-3-methylfuran-2-carboxamide
CID 75403675
N-benzo[e][1,3]benzothiazol-2-yl-2,2-dimethylpropanamide
CID 2340220
N-[2-(methoxymethyl)phenyl]-5-methyl-4-nitrothiophene-2-carboxamide
CID 47047327
N-benzo[e][1,3]benzothiazol-2-yl-2,5-difluorobenzamide
CID 27185560
N-[2-(ethylaminomethyl)phenyl]-5-methyl-4-nitrothiophene-2-carboxamide
CID 119439963
N-benzo[e][1,3]benzothiazol-2-yl-3-ethylsulfanylbenzamide
CID 41028546
N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)-5-nitro-1-benzothiophene-2-carboxamide
CID 7615198
N-benzo[e][1,3]benzothiazol-2-yl-4-oxochromene-2-carboxamide
CID 3638256

Frequently Asked Questions

What is the IUPAC name of N-benzo[e][1,3]benzothiazol-2-yl-5-methyl-4-nitrothiophene-2-carboxamide?
The IUPAC name of N-benzo[e][1,3]benzothiazol-2-yl-5-methyl-4-nitrothiophene-2-carboxamide (CID 39299357) is N-benzo[e][1,3]benzothiazol-2-yl-5-methyl-4-nitrothiophene-2-carboxamide.
What is the SMILES notation for N-benzo[e][1,3]benzothiazol-2-yl-5-methyl-4-nitrothiophene-2-carboxamide?
The canonical SMILES for N-benzo[e][1,3]benzothiazol-2-yl-5-methyl-4-nitrothiophene-2-carboxamide is Cc1sc(C(=O)Nc2nc3c(ccc4ccccc43)s2)cc1[N+](=O)[O-].
What is the InChIKey of N-benzo[e][1,3]benzothiazol-2-yl-5-methyl-4-nitrothiophene-2-carboxamide?
The InChIKey is DJUZAHRRRHXRDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11N3O3S2/c1-9-12(20(22)23)8-14(24-9)16(21)19-17-18-15-11-5-3-2-4-10(11)6-7-13(15)25-17/h2-8H,1H3,(H,18,19,21).
What are the key properties of N-benzo[e][1,3]benzothiazol-2-yl-5-methyl-4-nitrothiophene-2-carboxamide?
N-benzo[e][1,3]benzothiazol-2-yl-5-methyl-4-nitrothiophene-2-carboxamide has a molecular weight of 369.43 g/mol, XLogP of 4.98, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzo[e][1,3]benzothiazol-2-yl-5-methyl-4-nitrothiophene-2-carboxamide is sourced from PubChem (CID 39299357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).