1-[3-oxo-3-[[6-(1,3-thiazole-4-carbonylamino)-1,3-benzothiazol-2-yl]amino]-2-[3-(trifluoromethyl)phenyl]propyl]cyclopropane-1-carboxylic acid

C25H19F3N4O4S2 — CID 90144381

IUPAC1-[3-oxo-3-[[6-(1,3-thiazole-4-carbonylamino)-1,3-benzothiazol-2-yl]amino]-2-[3-(trifluoromethyl)phenyl]propyl]cyclopropane-1-carboxylic acid
SMILESO=C(Nc1ccc2nc(NC(=O)C(CC3(C(=O)O)CC3)c3cccc(C(F)(F)F)c3)sc2c1)c1cscn1
InChIInChI=1S/C25H19F3N4O4S2/c26-25(27,28)14-3-1-2-13(8-14)16(10-24(6-7-24)22(35)36)20(33)32-23-31-17-5-4-15(9-19(17)38-23)30-21(34)18-11-37-12-29-18/h1-5,8-9,11-12,16H,6-7,10H2,(H,30,34)(H,35,36)(H,31,32,33)
InChIKeyITUMBCNHAHHRHD-UHFFFAOYSA-N
MW560.58 g/mol
LogP6.00
Rot. Bonds8

About 1-[3-oxo-3-[[6-(1,3-thiazole-4-carbonylamino)-1,3-benzothiazol-2-yl]amino]-2-[3-(trifluoromethyl)phenyl]propyl]cyclopropane-1-carboxylic acid

1-[3-oxo-3-[[6-(1,3-thiazole-4-carbonylamino)-1,3-benzothiazol-2-yl]amino]-2-[3-(trifluoromethyl)phenyl]propyl]cyclopropane-1-carboxylic acid (PubChem CID 90144381) has the molecular formula C25H19F3N4O4S2 and a molecular weight of 560.58 g/mol. Its IUPAC name is 1-[3-oxo-3-[[6-(1,3-thiazole-4-carbonylamino)-1,3-benzothiazol-2-yl]amino]-2-[3-(trifluoromethyl)phenyl]propyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[3-oxo-3-[[6-(1,3-thiazole-4-carbonylamino)-1,3-benzothiazol-2-yl]amino]-2-[3-(trifluoromethyl)phenyl]propyl]cyclopropane-1-carboxylic acid
PubChem CID90144381
Molecular FormulaC25H19F3N4O4S2
Molecular Weight560.58 g/mol
Exact Mass560.08
IUPAC Name1-[3-oxo-3-[[6-(1,3-thiazole-4-carbonylamino)-1,3-benzothiazol-2-yl]amino]-2-[3-(trifluoromethyl)phenyl]propyl]cyclopropane-1-carboxylic acid
SMILESO=C(Nc1ccc2nc(NC(=O)C(CC3(C(=O)O)CC3)c3cccc(C(F)(F)F)c3)sc2c1)c1cscn1
InChIInChI=1S/C25H19F3N4O4S2/c26-25(27,28)14-3-1-2-13(8-14)16(10-24(6-7-24)22(35)36)20(33)32-23-31-17-5-4-15(9-19(17)38-23)30-21(34)18-11-37-12-29-18/h1-5,8-9,11-12,16H,6-7,10H2,(H,30,34)(H,35,36)(H,31,32,33)
InChIKeyITUMBCNHAHHRHD-UHFFFAOYSA-N
XLogP6.00
TPSA121.28 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.58
LogP ≤ 56.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

N-[2-[2-[3-(trifluoromethyl)phenyl]pentanoylamino]-1,3-benzothiazol-6-yl]-1,3-thiazole-4-carboxamide
CID 90144222
N-[6-[[5-hydroxy-2-[3-(trifluoromethyl)phenyl]pentanoyl]amino]-1,3-benzothiazol-2-yl]-1,3-thiazole-4-carboxamide
CID 74222776
N-[6-[[4-imidazol-1-yl-2-[3-(trifluoromethyl)phenyl]butanoyl]amino]-1,3-benzothiazol-2-yl]-1,3-thiazole-4-carboxamide
CID 74222866
2-methyl-N-[6-[2-oxo-2-(1,3-thiazol-4-yl)ethyl]-1,3-benzothiazol-2-yl]-3-[3-(trifluoromethyl)phenyl]propanamide
CID 162217777
N-[2-[(3-chlorobenzoyl)amino]-1,3-benzothiazol-6-yl]-1,3-thiazole-4-carboxamide
CID 90144262
N-[4-methyl-6-[2-[3-(trifluoromethyl)phenyl]propanoylamino]-1,3-benzothiazol-2-yl]-1,3-thiazole-4-carboxamide
CID 90144348
N-[6-[2-(3-cyanophenyl)propanoylamino]-1,3-benzothiazol-2-yl]-1,3-thiazole-4-carboxamide
CID 90144252
N-(6-acetamido-1,3-benzothiazol-2-yl)-3-(trifluoromethyl)benzamide
CID 2374848
N-[2-[2-(3-amino-5-cyanophenyl)propanoylamino]-1,3-benzothiazol-6-yl]-1,3-thiazole-4-carboxamide
CID 123874671
N-[6-[2-(3,5-dicyanophenyl)propanoylamino]-1,3-benzothiazol-2-yl]-1,3-thiazole-4-carboxamide
CID 90144209
N-[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]-1,3-thiazole-4-carboxamide
CID 111108640
N-[4-[2-[[4-phenylmethoxy-2-[3-(trifluoromethyl)phenyl]butanoyl]amino]-1H-imidazol-5-yl]phenyl]-1,3-thiazole-4-carboxamide
CID 118494569

Frequently Asked Questions

What is the IUPAC name of 1-[3-oxo-3-[[6-(1,3-thiazole-4-carbonylamino)-1,3-benzothiazol-2-yl]amino]-2-[3-(trifluoromethyl)phenyl]propyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[3-oxo-3-[[6-(1,3-thiazole-4-carbonylamino)-1,3-benzothiazol-2-yl]amino]-2-[3-(trifluoromethyl)phenyl]propyl]cyclopropane-1-carboxylic acid (CID 90144381) is 1-[3-oxo-3-[[6-(1,3-thiazole-4-carbonylamino)-1,3-benzothiazol-2-yl]amino]-2-[3-(trifluoromethyl)phenyl]propyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[3-oxo-3-[[6-(1,3-thiazole-4-carbonylamino)-1,3-benzothiazol-2-yl]amino]-2-[3-(trifluoromethyl)phenyl]propyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[3-oxo-3-[[6-(1,3-thiazole-4-carbonylamino)-1,3-benzothiazol-2-yl]amino]-2-[3-(trifluoromethyl)phenyl]propyl]cyclopropane-1-carboxylic acid is O=C(Nc1ccc2nc(NC(=O)C(CC3(C(=O)O)CC3)c3cccc(C(F)(F)F)c3)sc2c1)c1cscn1.
What is the InChIKey of 1-[3-oxo-3-[[6-(1,3-thiazole-4-carbonylamino)-1,3-benzothiazol-2-yl]amino]-2-[3-(trifluoromethyl)phenyl]propyl]cyclopropane-1-carboxylic acid?
The InChIKey is ITUMBCNHAHHRHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19F3N4O4S2/c26-25(27,28)14-3-1-2-13(8-14)16(10-24(6-7-24)22(35)36)20(33)32-23-31-17-5-4-15(9-19(17)38-23)30-21(34)18-11-37-12-29-18/h1-5,8-9,11-12,16H,6-7,10H2,(H,30,34)(H,35,36)(H,31,32,33).
What are the key properties of 1-[3-oxo-3-[[6-(1,3-thiazole-4-carbonylamino)-1,3-benzothiazol-2-yl]amino]-2-[3-(trifluoromethyl)phenyl]propyl]cyclopropane-1-carboxylic acid?
1-[3-oxo-3-[[6-(1,3-thiazole-4-carbonylamino)-1,3-benzothiazol-2-yl]amino]-2-[3-(trifluoromethyl)phenyl]propyl]cyclopropane-1-carboxylic acid has a molecular weight of 560.58 g/mol, XLogP of 6.00, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-oxo-3-[[6-(1,3-thiazole-4-carbonylamino)-1,3-benzothiazol-2-yl]amino]-2-[3-(trifluoromethyl)phenyl]propyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 90144381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).