N-[3-[2-[4-(1,3-benzothiazol-2-yl)anilino]-2-oxoethoxy]phenyl]cyclopropanecarboxamide

C25H21N3O3S — CID 46409447

IUPACN-[3-[2-[4-(1,3-benzothiazol-2-yl)anilino]-2-oxoethoxy]phenyl]cyclopropanecarboxamide
SMILESO=C(COc1cccc(NC(=O)C2CC2)c1)Nc1ccc(-c2nc3ccccc3s2)cc1
InChIInChI=1S/C25H21N3O3S/c29-23(15-31-20-5-3-4-19(14-20)27-24(30)16-8-9-16)26-18-12-10-17(11-13-18)25-28-21-6-1-2-7-22(21)32-25/h1-7,10-14,16H,8-9,15H2,(H,26,29)(H,27,30)
InChIKeyKFPZJDRQUILTHT-UHFFFAOYSA-N
MW443.53 g/mol
LogP5.33
Rot. Bonds7

About N-[3-[2-[4-(1,3-benzothiazol-2-yl)anilino]-2-oxoethoxy]phenyl]cyclopropanecarboxamide

N-[3-[2-[4-(1,3-benzothiazol-2-yl)anilino]-2-oxoethoxy]phenyl]cyclopropanecarboxamide (PubChem CID 46409447) has the molecular formula C25H21N3O3S and a molecular weight of 443.53 g/mol. Its IUPAC name is N-[3-[2-[4-(1,3-benzothiazol-2-yl)anilino]-2-oxoethoxy]phenyl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[3-[2-[4-(1,3-benzothiazol-2-yl)anilino]-2-oxoethoxy]phenyl]cyclopropanecarboxamide
PubChem CID46409447
Molecular FormulaC25H21N3O3S
Molecular Weight443.53 g/mol
Exact Mass443.13
IUPAC NameN-[3-[2-[4-(1,3-benzothiazol-2-yl)anilino]-2-oxoethoxy]phenyl]cyclopropanecarboxamide
SMILESO=C(COc1cccc(NC(=O)C2CC2)c1)Nc1ccc(-c2nc3ccccc3s2)cc1
InChIInChI=1S/C25H21N3O3S/c29-23(15-31-20-5-3-4-19(14-20)27-24(30)16-8-9-16)26-18-12-10-17(11-13-18)25-28-21-6-1-2-7-22(21)32-25/h1-7,10-14,16H,8-9,15H2,(H,26,29)(H,27,30)
InChIKeyKFPZJDRQUILTHT-UHFFFAOYSA-N
XLogP5.33
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.53
LogP ≤ 55.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-(1,3-benzothiazol-2-yl)phenoxy]-N-(4-ethoxyphenyl)acetamide
CID 7919369
N-[4-(1,3-benzothiazol-2-yl)phenyl]oxane-4-carboxamide
CID 31974129
N-[3-[2-[4-(methylcarbamoylamino)anilino]-2-oxoethoxy]phenyl]cyclopropanecarboxamide
CID 46545768
N-[4-(1,3-benzothiazol-2-yl)phenyl]-2-(4-nitrophenoxy)acetamide
CID 1343042
2-[4-(1,3-benzothiazol-2-yl)phenoxy]-N-(3-chloro-4-fluorophenyl)acetamide
CID 7919354
N-[4-(6-methoxy-1,3-benzothiazol-2-yl)phenyl]cyclopropanecarboxamide
CID 57393591
N-[3-[2-oxo-2-[(4-phenyl-5-propan-2-yl-1,3-thiazol-2-yl)amino]ethoxy]phenyl]cyclopropanecarboxamide
CID 55688843
N-[3-[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethoxy]phenyl]cyclopropanecarboxamide
CID 46546603
N-[3-[2-[[6-(dimethylamino)-3-pyridinyl]amino]-2-oxoethoxy]phenyl]cyclopropanecarboxamide
CID 39505500
N-[4-[[2-[3-(trifluoromethyl)phenoxy]acetyl]amino]phenyl]cyclopropanecarboxamide
CID 34431383
2-[2-[4-(1,3-benzothiazol-2-yl)anilino]-2-oxoethoxy]acetic acid
CID 5303623
N-[3-[2-(3-amino-4-methoxyanilino)-2-oxoethoxy]phenyl]cyclopropanecarboxamide;hydrochloride
CID 119420224

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-[4-(1,3-benzothiazol-2-yl)anilino]-2-oxoethoxy]phenyl]cyclopropanecarboxamide?
The IUPAC name of N-[3-[2-[4-(1,3-benzothiazol-2-yl)anilino]-2-oxoethoxy]phenyl]cyclopropanecarboxamide (CID 46409447) is N-[3-[2-[4-(1,3-benzothiazol-2-yl)anilino]-2-oxoethoxy]phenyl]cyclopropanecarboxamide.
What is the SMILES notation for N-[3-[2-[4-(1,3-benzothiazol-2-yl)anilino]-2-oxoethoxy]phenyl]cyclopropanecarboxamide?
The canonical SMILES for N-[3-[2-[4-(1,3-benzothiazol-2-yl)anilino]-2-oxoethoxy]phenyl]cyclopropanecarboxamide is O=C(COc1cccc(NC(=O)C2CC2)c1)Nc1ccc(-c2nc3ccccc3s2)cc1.
What is the InChIKey of N-[3-[2-[4-(1,3-benzothiazol-2-yl)anilino]-2-oxoethoxy]phenyl]cyclopropanecarboxamide?
The InChIKey is KFPZJDRQUILTHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N3O3S/c29-23(15-31-20-5-3-4-19(14-20)27-24(30)16-8-9-16)26-18-12-10-17(11-13-18)25-28-21-6-1-2-7-22(21)32-25/h1-7,10-14,16H,8-9,15H2,(H,26,29)(H,27,30).
What are the key properties of N-[3-[2-[4-(1,3-benzothiazol-2-yl)anilino]-2-oxoethoxy]phenyl]cyclopropanecarboxamide?
N-[3-[2-[4-(1,3-benzothiazol-2-yl)anilino]-2-oxoethoxy]phenyl]cyclopropanecarboxamide has a molecular weight of 443.53 g/mol, XLogP of 5.33, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-[4-(1,3-benzothiazol-2-yl)anilino]-2-oxoethoxy]phenyl]cyclopropanecarboxamide is sourced from PubChem (CID 46409447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).