N-[2-[[3-(1,3-benzothiazol-2-yl)phenyl]carbamoyl]phenyl]-N-methylthiophene-2-carboxamide

C26H19N3O2S2 — CID 35743676

IUPACN-[2-[[3-(1,3-benzothiazol-2-yl)phenyl]carbamoyl]phenyl]-N-methylthiophene-2-carboxamide
SMILESCN(C(=O)c1cccs1)c1ccccc1C(=O)Nc1cccc(-c2nc3ccccc3s2)c1
InChIInChI=1S/C26H19N3O2S2/c1-29(26(31)23-14-7-15-32-23)21-12-4-2-10-19(21)24(30)27-18-9-6-8-17(16-18)25-28-20-11-3-5-13-22(20)33-25/h2-16H,1H3,(H,27,30)
InChIKeyDPIUCYVFVMCFAD-UHFFFAOYSA-N
MW469.59 g/mol
LogP6.55
Rot. Bonds5

About N-[2-[[3-(1,3-benzothiazol-2-yl)phenyl]carbamoyl]phenyl]-N-methylthiophene-2-carboxamide

N-[2-[[3-(1,3-benzothiazol-2-yl)phenyl]carbamoyl]phenyl]-N-methylthiophene-2-carboxamide (PubChem CID 35743676) has the molecular formula C26H19N3O2S2 and a molecular weight of 469.59 g/mol. Its IUPAC name is N-[2-[[3-(1,3-benzothiazol-2-yl)phenyl]carbamoyl]phenyl]-N-methylthiophene-2-carboxamide.

Molecular Properties

Compound NameN-[2-[[3-(1,3-benzothiazol-2-yl)phenyl]carbamoyl]phenyl]-N-methylthiophene-2-carboxamide
PubChem CID35743676
Molecular FormulaC26H19N3O2S2
Molecular Weight469.59 g/mol
Exact Mass469.09
IUPAC NameN-[2-[[3-(1,3-benzothiazol-2-yl)phenyl]carbamoyl]phenyl]-N-methylthiophene-2-carboxamide
SMILESCN(C(=O)c1cccs1)c1ccccc1C(=O)Nc1cccc(-c2nc3ccccc3s2)c1
InChIInChI=1S/C26H19N3O2S2/c1-29(26(31)23-14-7-15-32-23)21-12-4-2-10-19(21)24(30)27-18-9-6-8-17(16-18)25-28-20-11-3-5-13-22(20)33-25/h2-16H,1H3,(H,27,30)
InChIKeyDPIUCYVFVMCFAD-UHFFFAOYSA-N
XLogP6.55
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.59
LogP ≤ 56.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-[[3-(1,3-benzothiazol-2-yl)phenyl]carbamoyl]phenyl]-N-methylthiophene-2-carboxamide?
The IUPAC name of N-[2-[[3-(1,3-benzothiazol-2-yl)phenyl]carbamoyl]phenyl]-N-methylthiophene-2-carboxamide (CID 35743676) is N-[2-[[3-(1,3-benzothiazol-2-yl)phenyl]carbamoyl]phenyl]-N-methylthiophene-2-carboxamide.
What is the SMILES notation for N-[2-[[3-(1,3-benzothiazol-2-yl)phenyl]carbamoyl]phenyl]-N-methylthiophene-2-carboxamide?
The canonical SMILES for N-[2-[[3-(1,3-benzothiazol-2-yl)phenyl]carbamoyl]phenyl]-N-methylthiophene-2-carboxamide is CN(C(=O)c1cccs1)c1ccccc1C(=O)Nc1cccc(-c2nc3ccccc3s2)c1.
What is the InChIKey of N-[2-[[3-(1,3-benzothiazol-2-yl)phenyl]carbamoyl]phenyl]-N-methylthiophene-2-carboxamide?
The InChIKey is DPIUCYVFVMCFAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19N3O2S2/c1-29(26(31)23-14-7-15-32-23)21-12-4-2-10-19(21)24(30)27-18-9-6-8-17(16-18)25-28-20-11-3-5-13-22(20)33-25/h2-16H,1H3,(H,27,30).
What are the key properties of N-[2-[[3-(1,3-benzothiazol-2-yl)phenyl]carbamoyl]phenyl]-N-methylthiophene-2-carboxamide?
N-[2-[[3-(1,3-benzothiazol-2-yl)phenyl]carbamoyl]phenyl]-N-methylthiophene-2-carboxamide has a molecular weight of 469.59 g/mol, XLogP of 6.55, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[3-(1,3-benzothiazol-2-yl)phenyl]carbamoyl]phenyl]-N-methylthiophene-2-carboxamide is sourced from PubChem (CID 35743676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).