N-[3-(6-methoxy-1,3-benzothiazol-2-yl)-7-bicyclo[4.1.0]hepta-1(6),2,4-trienyl]-4-(3,3,3-trifluoropropoxy)benzamide

C25H19F3N2O3S — CID 162558930

IUPACN-[3-(6-methoxy-1,3-benzothiazol-2-yl)-7-bicyclo[4.1.0]hepta-1(6),2,4-trienyl]-4-(3,3,3-trifluoropropoxy)benzamide
SMILESCOc1ccc2nc(-c3ccc4c(c3)C4NC(=O)c3ccc(OCCC(F)(F)F)cc3)sc2c1
InChIInChI=1S/C25H19F3N2O3S/c1-32-17-7-9-20-21(13-17)34-24(29-20)15-4-8-18-19(12-15)22(18)30-23(31)14-2-5-16(6-3-14)33-11-10-25(26,27)28/h2-9,12-13,22H,10-11H2,1H3,(H,30,31)
InChIKeyZHSBMVDWSYZSBQ-UHFFFAOYSA-N
MW484.50 g/mol
LogP6.14
Rot. Bonds7

About N-[3-(6-methoxy-1,3-benzothiazol-2-yl)-7-bicyclo[4.1.0]hepta-1(6),2,4-trienyl]-4-(3,3,3-trifluoropropoxy)benzamide

N-[3-(6-methoxy-1,3-benzothiazol-2-yl)-7-bicyclo[4.1.0]hepta-1(6),2,4-trienyl]-4-(3,3,3-trifluoropropoxy)benzamide (PubChem CID 162558930) has the molecular formula C25H19F3N2O3S and a molecular weight of 484.50 g/mol. Its IUPAC name is N-[3-(6-methoxy-1,3-benzothiazol-2-yl)-7-bicyclo[4.1.0]hepta-1(6),2,4-trienyl]-4-(3,3,3-trifluoropropoxy)benzamide.

Molecular Properties

Compound NameN-[3-(6-methoxy-1,3-benzothiazol-2-yl)-7-bicyclo[4.1.0]hepta-1(6),2,4-trienyl]-4-(3,3,3-trifluoropropoxy)benzamide
PubChem CID162558930
Molecular FormulaC25H19F3N2O3S
Molecular Weight484.50 g/mol
Exact Mass484.11
IUPAC NameN-[3-(6-methoxy-1,3-benzothiazol-2-yl)-7-bicyclo[4.1.0]hepta-1(6),2,4-trienyl]-4-(3,3,3-trifluoropropoxy)benzamide
SMILESCOc1ccc2nc(-c3ccc4c(c3)C4NC(=O)c3ccc(OCCC(F)(F)F)cc3)sc2c1
InChIInChI=1S/C25H19F3N2O3S/c1-32-17-7-9-20-21(13-17)34-24(29-20)15-4-8-18-19(12-15)22(18)30-23(31)14-2-5-16(6-3-14)33-11-10-25(26,27)28/h2-9,12-13,22H,10-11H2,1H3,(H,30,31)
InChIKeyZHSBMVDWSYZSBQ-UHFFFAOYSA-N
XLogP6.14
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.50
LogP ≤ 56.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[3-(6-methoxy-1,3-benzothiazol-2-yl)-7-bicyclo[4.1.0]hepta-1(6),2,4-trienyl]-4-(3,3,3-trifluoropropoxy)benzamide with MolForge

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Related Compounds

N-[4-(6-methoxy-1,3-benzothiazol-2-yl)phenyl]-4-(2,2,2-trifluoroethoxy)benzamide
CID 67311851
6-methoxy-2-[4-(trifluoromethyl)phenyl]-1,3-benzothiazole
CID 11255311
2-[4-(4-ethoxyphenyl)phenyl]-6-methoxy-1,3-benzothiazole
CID 146253203
N-(6-methoxy-1,3-benzothiazol-2-yl)-4-(4-methoxyphenyl)benzamide
CID 3515602
N-[4-(6-methoxy-1,3-benzothiazol-2-yl)phenyl]acetamide
CID 46845966
2-(4-tert-butylphenyl)-6-methoxy-1,3-benzothiazole
CID 101474681
4-methoxy-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide
CID 584682
6-dodecoxy-2-(4-dodecoxyphenyl)-1,3-benzothiazole
CID 102049010
2,2-difluoro-2-[4-(6-methoxy-1,3-benzothiazol-2-yl)-2,6-dimethylphenoxy]acetic acid
CID 151587475
N-[4-(6-methoxy-1,3-benzothiazol-2-yl)phenyl]cyclopropanecarboxamide
CID 57393591
6-methoxy-2-(3-methylphenyl)-1,3-benzothiazole
CID 25232186
2,2,2-trifluoro-N-[4-[(E)-2-[4-(6-methoxy-1,3-benzothiazol-2-yl)phenyl]ethenyl]phenyl]acetamide
CID 88927311

Frequently Asked Questions

What is the IUPAC name of N-[3-(6-methoxy-1,3-benzothiazol-2-yl)-7-bicyclo[4.1.0]hepta-1(6),2,4-trienyl]-4-(3,3,3-trifluoropropoxy)benzamide?
The IUPAC name of N-[3-(6-methoxy-1,3-benzothiazol-2-yl)-7-bicyclo[4.1.0]hepta-1(6),2,4-trienyl]-4-(3,3,3-trifluoropropoxy)benzamide (CID 162558930) is N-[3-(6-methoxy-1,3-benzothiazol-2-yl)-7-bicyclo[4.1.0]hepta-1(6),2,4-trienyl]-4-(3,3,3-trifluoropropoxy)benzamide.
What is the SMILES notation for N-[3-(6-methoxy-1,3-benzothiazol-2-yl)-7-bicyclo[4.1.0]hepta-1(6),2,4-trienyl]-4-(3,3,3-trifluoropropoxy)benzamide?
The canonical SMILES for N-[3-(6-methoxy-1,3-benzothiazol-2-yl)-7-bicyclo[4.1.0]hepta-1(6),2,4-trienyl]-4-(3,3,3-trifluoropropoxy)benzamide is COc1ccc2nc(-c3ccc4c(c3)C4NC(=O)c3ccc(OCCC(F)(F)F)cc3)sc2c1.
What is the InChIKey of N-[3-(6-methoxy-1,3-benzothiazol-2-yl)-7-bicyclo[4.1.0]hepta-1(6),2,4-trienyl]-4-(3,3,3-trifluoropropoxy)benzamide?
The InChIKey is ZHSBMVDWSYZSBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19F3N2O3S/c1-32-17-7-9-20-21(13-17)34-24(29-20)15-4-8-18-19(12-15)22(18)30-23(31)14-2-5-16(6-3-14)33-11-10-25(26,27)28/h2-9,12-13,22H,10-11H2,1H3,(H,30,31).
What are the key properties of N-[3-(6-methoxy-1,3-benzothiazol-2-yl)-7-bicyclo[4.1.0]hepta-1(6),2,4-trienyl]-4-(3,3,3-trifluoropropoxy)benzamide?
N-[3-(6-methoxy-1,3-benzothiazol-2-yl)-7-bicyclo[4.1.0]hepta-1(6),2,4-trienyl]-4-(3,3,3-trifluoropropoxy)benzamide has a molecular weight of 484.50 g/mol, XLogP of 6.14, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(6-methoxy-1,3-benzothiazol-2-yl)-7-bicyclo[4.1.0]hepta-1(6),2,4-trienyl]-4-(3,3,3-trifluoropropoxy)benzamide is sourced from PubChem (CID 162558930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).