2-[[3-nitro-4-(2-phenylethylamino)benzoyl]amino]-N-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]-1,3-benzothiazole-6-carboxamide

C37H28F3N5O5S — CID 162395165

IUPAC2-[[3-nitro-4-(2-phenylethylamino)benzoyl]amino]-N-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]-1,3-benzothiazole-6-carboxamide
SMILESO=C(Nc1ccc(OCc2ccc(C(F)(F)F)cc2)cc1)c1ccc2nc(NC(=O)c3ccc(NCCc4ccccc4)c([N+](=O)[O-])c3)sc2c1
InChIInChI=1S/C37H28F3N5O5S/c38-37(39,40)27-10-6-24(7-11-27)22-50-29-14-12-28(13-15-29)42-34(46)26-9-17-31-33(21-26)51-36(43-31)44-35(47)25-8-16-30(32(20-25)45(48)49)41-19-18-23-4-2-1-3-5-23/h1-17,20-21,41H,18-19,22H2,(H,42,46)(H,43,44,47)
InChIKeyJYXHHMVLXXOQRE-UHFFFAOYSA-N
MW711.72 g/mol
LogP8.96
Rot. Bonds12

About 2-[[3-nitro-4-(2-phenylethylamino)benzoyl]amino]-N-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]-1,3-benzothiazole-6-carboxamide

2-[[3-nitro-4-(2-phenylethylamino)benzoyl]amino]-N-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]-1,3-benzothiazole-6-carboxamide (PubChem CID 162395165) has the molecular formula C37H28F3N5O5S and a molecular weight of 711.72 g/mol. Its IUPAC name is 2-[[3-nitro-4-(2-phenylethylamino)benzoyl]amino]-N-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]-1,3-benzothiazole-6-carboxamide.

Molecular Properties

Compound Name2-[[3-nitro-4-(2-phenylethylamino)benzoyl]amino]-N-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]-1,3-benzothiazole-6-carboxamide
PubChem CID162395165
Molecular FormulaC37H28F3N5O5S
Molecular Weight711.72 g/mol
Exact Mass711.18
IUPAC Name2-[[3-nitro-4-(2-phenylethylamino)benzoyl]amino]-N-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]-1,3-benzothiazole-6-carboxamide
SMILESO=C(Nc1ccc(OCc2ccc(C(F)(F)F)cc2)cc1)c1ccc2nc(NC(=O)c3ccc(NCCc4ccccc4)c([N+](=O)[O-])c3)sc2c1
InChIInChI=1S/C37H28F3N5O5S/c38-37(39,40)27-10-6-24(7-11-27)22-50-29-14-12-28(13-15-29)42-34(46)26-9-17-31-33(21-26)51-36(43-31)44-35(47)25-8-16-30(32(20-25)45(48)49)41-19-18-23-4-2-1-3-5-23/h1-17,20-21,41H,18-19,22H2,(H,42,46)(H,43,44,47)
InChIKeyJYXHHMVLXXOQRE-UHFFFAOYSA-N
XLogP8.96
TPSA135.49 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500711.72
LogP ≤ 58.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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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Frequently Asked Questions

What is the IUPAC name of 2-[[3-nitro-4-(2-phenylethylamino)benzoyl]amino]-N-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]-1,3-benzothiazole-6-carboxamide?
The IUPAC name of 2-[[3-nitro-4-(2-phenylethylamino)benzoyl]amino]-N-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]-1,3-benzothiazole-6-carboxamide (CID 162395165) is 2-[[3-nitro-4-(2-phenylethylamino)benzoyl]amino]-N-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]-1,3-benzothiazole-6-carboxamide.
What is the SMILES notation for 2-[[3-nitro-4-(2-phenylethylamino)benzoyl]amino]-N-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]-1,3-benzothiazole-6-carboxamide?
The canonical SMILES for 2-[[3-nitro-4-(2-phenylethylamino)benzoyl]amino]-N-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]-1,3-benzothiazole-6-carboxamide is O=C(Nc1ccc(OCc2ccc(C(F)(F)F)cc2)cc1)c1ccc2nc(NC(=O)c3ccc(NCCc4ccccc4)c([N+](=O)[O-])c3)sc2c1.
What is the InChIKey of 2-[[3-nitro-4-(2-phenylethylamino)benzoyl]amino]-N-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]-1,3-benzothiazole-6-carboxamide?
The InChIKey is JYXHHMVLXXOQRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H28F3N5O5S/c38-37(39,40)27-10-6-24(7-11-27)22-50-29-14-12-28(13-15-29)42-34(46)26-9-17-31-33(21-26)51-36(43-31)44-35(47)25-8-16-30(32(20-25)45(48)49)41-19-18-23-4-2-1-3-5-23/h1-17,20-21,41H,18-19,22H2,(H,42,46)(H,43,44,47).
What are the key properties of 2-[[3-nitro-4-(2-phenylethylamino)benzoyl]amino]-N-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]-1,3-benzothiazole-6-carboxamide?
2-[[3-nitro-4-(2-phenylethylamino)benzoyl]amino]-N-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]-1,3-benzothiazole-6-carboxamide has a molecular weight of 711.72 g/mol, XLogP of 8.96, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-nitro-4-(2-phenylethylamino)benzoyl]amino]-N-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]-1,3-benzothiazole-6-carboxamide is sourced from PubChem (CID 162395165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).