N-[2-(1,3-benzothiazol-2-yl)phenyl]-9,10,10-trioxothioxanthene-3-carboxamide

C27H16N2O4S2 — CID 26181584

IUPACN-[2-(1,3-benzothiazol-2-yl)phenyl]-9,10,10-trioxothioxanthene-3-carboxamide
SMILESO=C(Nc1ccccc1-c1nc2ccccc2s1)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O
InChIInChI=1S/C27H16N2O4S2/c30-25-18-8-2-6-12-23(18)35(32,33)24-15-16(13-14-19(24)25)26(31)28-20-9-3-1-7-17(20)27-29-21-10-4-5-11-22(21)34-27/h1-15H,(H,28,31)
InChIKeyKLTNNEFDFNGOPC-UHFFFAOYSA-N
MW496.57 g/mol
LogP5.59
Rot. Bonds3

About N-[2-(1,3-benzothiazol-2-yl)phenyl]-9,10,10-trioxothioxanthene-3-carboxamide

N-[2-(1,3-benzothiazol-2-yl)phenyl]-9,10,10-trioxothioxanthene-3-carboxamide (PubChem CID 26181584) has the molecular formula C27H16N2O4S2 and a molecular weight of 496.57 g/mol. Its IUPAC name is N-[2-(1,3-benzothiazol-2-yl)phenyl]-9,10,10-trioxothioxanthene-3-carboxamide.

Molecular Properties

Compound NameN-[2-(1,3-benzothiazol-2-yl)phenyl]-9,10,10-trioxothioxanthene-3-carboxamide
PubChem CID26181584
Molecular FormulaC27H16N2O4S2
Molecular Weight496.57 g/mol
Exact Mass496.06
IUPAC NameN-[2-(1,3-benzothiazol-2-yl)phenyl]-9,10,10-trioxothioxanthene-3-carboxamide
SMILESO=C(Nc1ccccc1-c1nc2ccccc2s1)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O
InChIInChI=1S/C27H16N2O4S2/c30-25-18-8-2-6-12-23(18)35(32,33)24-15-16(13-14-19(24)25)26(31)28-20-9-3-1-7-17(20)27-29-21-10-4-5-11-22(21)34-27/h1-15H,(H,28,31)
InChIKeyKLTNNEFDFNGOPC-UHFFFAOYSA-N
XLogP5.59
TPSA93.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.57
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-(1,3-benzothiazol-2-yl)phenyl]naphthalene-2-carboxamide
CID 3839053
N-[2-(1,3-benzothiazol-2-yl)phenyl]-4-bromobenzamide
CID 2067806
4-amino-N-[2-(1,3-benzothiazol-2-yl)phenyl]-3-methylbenzamide
CID 123563775
4-acetamido-N-[2-(1,3-benzothiazol-2-yl)phenyl]benzamide
CID 26181585
N-[2-(1,3-benzothiazol-2-yl)phenyl]-4-(trifluoromethoxy)benzamide
CID 16549827
N-[2-(1,3-benzothiazol-2-yl)phenyl]-4-propan-2-yloxybenzamide
CID 2067664
N-[2-(1,3-benzothiazol-2-yl)phenyl]-4-chloro-3-(dimethylsulfamoyl)benzamide
CID 2489345
N-[2-(1,3-benzothiazol-2-yl)phenyl]-4-pyrrolidin-1-ylsulfonylbenzamide
CID 4549252
N-(4-acetylphenyl)-9,10,10-trioxothioxanthene-3-carboxamide
CID 7945387
N-[2-(1,3-benzothiazol-2-yl)phenyl]-4-[butyl(methyl)sulfamoyl]benzamide
CID 4101217
9,10,10-trioxo-N-(1H-1,2,4-triazol-5-yl)thioxanthene-3-carboxamide
CID 2306951
N-[2-(1,3-benzothiazol-2-yl)-4-fluorophenyl]benzamide
CID 162385471

Frequently Asked Questions

What is the IUPAC name of N-[2-(1,3-benzothiazol-2-yl)phenyl]-9,10,10-trioxothioxanthene-3-carboxamide?
The IUPAC name of N-[2-(1,3-benzothiazol-2-yl)phenyl]-9,10,10-trioxothioxanthene-3-carboxamide (CID 26181584) is N-[2-(1,3-benzothiazol-2-yl)phenyl]-9,10,10-trioxothioxanthene-3-carboxamide.
What is the SMILES notation for N-[2-(1,3-benzothiazol-2-yl)phenyl]-9,10,10-trioxothioxanthene-3-carboxamide?
The canonical SMILES for N-[2-(1,3-benzothiazol-2-yl)phenyl]-9,10,10-trioxothioxanthene-3-carboxamide is O=C(Nc1ccccc1-c1nc2ccccc2s1)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O.
What is the InChIKey of N-[2-(1,3-benzothiazol-2-yl)phenyl]-9,10,10-trioxothioxanthene-3-carboxamide?
The InChIKey is KLTNNEFDFNGOPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H16N2O4S2/c30-25-18-8-2-6-12-23(18)35(32,33)24-15-16(13-14-19(24)25)26(31)28-20-9-3-1-7-17(20)27-29-21-10-4-5-11-22(21)34-27/h1-15H,(H,28,31).
What are the key properties of N-[2-(1,3-benzothiazol-2-yl)phenyl]-9,10,10-trioxothioxanthene-3-carboxamide?
N-[2-(1,3-benzothiazol-2-yl)phenyl]-9,10,10-trioxothioxanthene-3-carboxamide has a molecular weight of 496.57 g/mol, XLogP of 5.59, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1,3-benzothiazol-2-yl)phenyl]-9,10,10-trioxothioxanthene-3-carboxamide is sourced from PubChem (CID 26181584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).