N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-5-(3-chloro-4-methylphenyl)furan-2-carboxamide

C26H19ClN2O2S — CID 54858572

IUPACN-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-5-(3-chloro-4-methylphenyl)furan-2-carboxamide
SMILESCc1ccc(-c2ccc(C(=O)Nc3ccc(Cc4nc5ccccc5s4)cc3)o2)cc1Cl
InChIInChI=1S/C26H19ClN2O2S/c1-16-6-9-18(15-20(16)27)22-12-13-23(31-22)26(30)28-19-10-7-17(8-11-19)14-25-29-21-4-2-3-5-24(21)32-25/h2-13,15H,14H2,1H3,(H,28,30)
InChIKeyJZUYMXXAOSDLQJ-UHFFFAOYSA-N
MW458.97 g/mol
LogP7.36
Rot. Bonds5

About N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-5-(3-chloro-4-methylphenyl)furan-2-carboxamide

N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-5-(3-chloro-4-methylphenyl)furan-2-carboxamide (PubChem CID 54858572) has the molecular formula C26H19ClN2O2S and a molecular weight of 458.97 g/mol. Its IUPAC name is N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-5-(3-chloro-4-methylphenyl)furan-2-carboxamide.

Molecular Properties

Compound NameN-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-5-(3-chloro-4-methylphenyl)furan-2-carboxamide
PubChem CID54858572
Molecular FormulaC26H19ClN2O2S
Molecular Weight458.97 g/mol
Exact Mass458.09
IUPAC NameN-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-5-(3-chloro-4-methylphenyl)furan-2-carboxamide
SMILESCc1ccc(-c2ccc(C(=O)Nc3ccc(Cc4nc5ccccc5s4)cc3)o2)cc1Cl
InChIInChI=1S/C26H19ClN2O2S/c1-16-6-9-18(15-20(16)27)22-12-13-23(31-22)26(30)28-19-10-7-17(8-11-19)14-25-29-21-4-2-3-5-24(21)32-25/h2-13,15H,14H2,1H3,(H,28,30)
InChIKeyJZUYMXXAOSDLQJ-UHFFFAOYSA-N
XLogP7.36
TPSA55.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.97
LogP ≤ 57.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[3-(1,3-benzothiazol-2-yl)-4-chlorophenyl]-5-(3,4-dimethylphenyl)furan-2-carboxamide
CID 4279841
N-[4-[(5-chloro-1,3-benzoxazol-2-yl)methyl]phenyl]-5-(3-chloro-4-methylphenyl)furan-2-carboxamide
CID 54858481
N-[[2-(1,3-benzothiazol-2-yl)phenyl]carbamothioyl]-5-(3-chloro-4-methylphenyl)furan-2-carboxamide
CID 17114714
4-[[5-(3-chloro-4-methylphenyl)furan-2-carbonyl]amino]benzoic acid
CID 28914790
N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-3-methylthiophene-2-carboxamide
CID 42116254
N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-3-chlorobenzamide
CID 54857994
N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-3,5-dimethoxybenzamide
CID 8699405
N-[[4-(1,3-benzothiazol-2-ylmethyl)phenyl]carbamothioyl]-3,4-dichlorobenzamide
CID 54859141
5-(3-chloro-4-methylphenyl)-N-[[4-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]phenyl]carbamothioyl]furan-2-carboxamide
CID 17112327
3-[[5-(3-chloro-4-methylphenyl)furan-2-carbonyl]amino]benzoic acid
CID 28670400
(2S)-N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-2-chloropropanamide
CID 7063625
N-[[4-(1,3-benzothiazol-2-ylmethyl)phenyl]carbamothioyl]-2-(2,4-dichloro-6-methylphenoxy)acetamide
CID 54859128

Frequently Asked Questions

What is the IUPAC name of N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-5-(3-chloro-4-methylphenyl)furan-2-carboxamide?
The IUPAC name of N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-5-(3-chloro-4-methylphenyl)furan-2-carboxamide (CID 54858572) is N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-5-(3-chloro-4-methylphenyl)furan-2-carboxamide.
What is the SMILES notation for N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-5-(3-chloro-4-methylphenyl)furan-2-carboxamide?
The canonical SMILES for N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-5-(3-chloro-4-methylphenyl)furan-2-carboxamide is Cc1ccc(-c2ccc(C(=O)Nc3ccc(Cc4nc5ccccc5s4)cc3)o2)cc1Cl.
What is the InChIKey of N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-5-(3-chloro-4-methylphenyl)furan-2-carboxamide?
The InChIKey is JZUYMXXAOSDLQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19ClN2O2S/c1-16-6-9-18(15-20(16)27)22-12-13-23(31-22)26(30)28-19-10-7-17(8-11-19)14-25-29-21-4-2-3-5-24(21)32-25/h2-13,15H,14H2,1H3,(H,28,30).
What are the key properties of N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-5-(3-chloro-4-methylphenyl)furan-2-carboxamide?
N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-5-(3-chloro-4-methylphenyl)furan-2-carboxamide has a molecular weight of 458.97 g/mol, XLogP of 7.36, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-5-(3-chloro-4-methylphenyl)furan-2-carboxamide is sourced from PubChem (CID 54858572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).