N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-5-nitrothiophene-2-carboxamide

C19H13N3O3S2 — CID 2412130

IUPACN-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-5-nitrothiophene-2-carboxamide
SMILESCc1ccc2nc(-c3ccc(NC(=O)c4ccc([N+](=O)[O-])s4)cc3)sc2c1
InChIInChI=1S/C19H13N3O3S2/c1-11-2-7-14-16(10-11)27-19(21-14)12-3-5-13(6-4-12)20-18(23)15-8-9-17(26-15)22(24)25/h2-10H,1H3,(H,20,23)
InChIKeyWRGPDZVBZWQACM-UHFFFAOYSA-N
MW395.47 g/mol
LogP5.49
Rot. Bonds4

About N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-5-nitrothiophene-2-carboxamide

N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-5-nitrothiophene-2-carboxamide (PubChem CID 2412130) has the molecular formula C19H13N3O3S2 and a molecular weight of 395.47 g/mol. Its IUPAC name is N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-5-nitrothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-5-nitrothiophene-2-carboxamide
PubChem CID2412130
Molecular FormulaC19H13N3O3S2
Molecular Weight395.47 g/mol
Exact Mass395.04
IUPAC NameN-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-5-nitrothiophene-2-carboxamide
SMILESCc1ccc2nc(-c3ccc(NC(=O)c4ccc([N+](=O)[O-])s4)cc3)sc2c1
InChIInChI=1S/C19H13N3O3S2/c1-11-2-7-14-16(10-11)27-19(21-14)12-3-5-13(6-4-12)20-18(23)15-8-9-17(26-15)22(24)25/h2-10H,1H3,(H,20,23)
InChIKeyWRGPDZVBZWQACM-UHFFFAOYSA-N
XLogP5.49
TPSA85.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.47
LogP ≤ 55.49
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

1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3-(4-methylphenyl)urea
CID 19165577
3-chloro-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-4-nitrobenzamide
CID 2165327
4-amino-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]benzamide
CID 58341983
4-fluoro-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]benzamide
CID 1126404
N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-4-[(4-nitropyrazol-1-yl)methyl]thiophene-2-carboxamide
CID 19494878
2-iodo-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]acetamide
CID 5155423
5-methyl-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-1,2-oxazole-3-carboxamide
CID 733388
N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2-(4-nitrophenoxy)acetamide
CID 1364299
N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2-(5-methyl-3-nitropyrazol-1-yl)acetamide
CID 19521216
3-amino-5-methyl-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]benzamide
CID 91217889
2-N,5-N-bis[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]pyridine-2,5-dicarboxamide
CID 4071461
4-(tert-butylsulfonylamino)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]benzamide
CID 20630338

Frequently Asked Questions

What is the IUPAC name of N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-5-nitrothiophene-2-carboxamide?
The IUPAC name of N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-5-nitrothiophene-2-carboxamide (CID 2412130) is N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-5-nitrothiophene-2-carboxamide.
What is the SMILES notation for N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-5-nitrothiophene-2-carboxamide?
The canonical SMILES for N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-5-nitrothiophene-2-carboxamide is Cc1ccc2nc(-c3ccc(NC(=O)c4ccc([N+](=O)[O-])s4)cc3)sc2c1.
What is the InChIKey of N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-5-nitrothiophene-2-carboxamide?
The InChIKey is WRGPDZVBZWQACM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13N3O3S2/c1-11-2-7-14-16(10-11)27-19(21-14)12-3-5-13(6-4-12)20-18(23)15-8-9-17(26-15)22(24)25/h2-10H,1H3,(H,20,23).
What are the key properties of N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-5-nitrothiophene-2-carboxamide?
N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-5-nitrothiophene-2-carboxamide has a molecular weight of 395.47 g/mol, XLogP of 5.49, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-5-nitrothiophene-2-carboxamide is sourced from PubChem (CID 2412130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).