N-[[4-(1,3-benzothiazol-2-yl)phenyl]methyl]-3-methylbenzamide

C22H18N2OS — CID 3439806

IUPACN-[[4-(1,3-benzothiazol-2-yl)phenyl]methyl]-3-methylbenzamide
SMILESCc1cccc(C(=O)NCc2ccc(-c3nc4ccccc4s3)cc2)c1
InChIInChI=1S/C22H18N2OS/c1-15-5-4-6-18(13-15)21(25)23-14-16-9-11-17(12-10-16)22-24-19-7-2-3-8-20(19)26-22/h2-13H,14H2,1H3,(H,23,25)
InChIKeyBSLPUSTWWJJJTF-UHFFFAOYSA-N
MW358.47 g/mol
LogP5.20
Rot. Bonds4

About N-[[4-(1,3-benzothiazol-2-yl)phenyl]methyl]-3-methylbenzamide

N-[[4-(1,3-benzothiazol-2-yl)phenyl]methyl]-3-methylbenzamide (PubChem CID 3439806) has the molecular formula C22H18N2OS and a molecular weight of 358.47 g/mol. Its IUPAC name is N-[[4-(1,3-benzothiazol-2-yl)phenyl]methyl]-3-methylbenzamide.

Molecular Properties

Compound NameN-[[4-(1,3-benzothiazol-2-yl)phenyl]methyl]-3-methylbenzamide
PubChem CID3439806
Molecular FormulaC22H18N2OS
Molecular Weight358.47 g/mol
Exact Mass358.11
IUPAC NameN-[[4-(1,3-benzothiazol-2-yl)phenyl]methyl]-3-methylbenzamide
SMILESCc1cccc(C(=O)NCc2ccc(-c3nc4ccccc4s3)cc2)c1
InChIInChI=1S/C22H18N2OS/c1-15-5-4-6-18(13-15)21(25)23-14-16-9-11-17(12-10-16)22-24-19-7-2-3-8-20(19)26-22/h2-13H,14H2,1H3,(H,23,25)
InChIKeyBSLPUSTWWJJJTF-UHFFFAOYSA-N
XLogP5.20
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.47
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[4-(1,3-benzothiazol-2-yl)phenyl]-3-methylbenzamide
CID 780722
N-[[4-(1,3-benzothiazol-2-yl)phenyl]methyl]-3-methyl-4-nitrobenzamide
CID 3935522
N-[[4-(1,3-benzothiazol-2-yl)phenyl]methyl]pyridine-3-carboxamide
CID 974236
N-[[4-(1,3-benzothiazol-2-yl)phenyl]methyl]-3-bromo-4-methoxybenzamide
CID 2219076
N-[2-(1,3-benzothiazol-2-yl)ethyl]-3-methylbenzamide
CID 51207900
N-[[4-(1,3-benzothiazol-2-yl)phenyl]methylcarbamothioyl]-3-ethoxybenzamide
CID 4283032
N-[[4-(hydroxymethyl)phenyl]methyl]-3-methylbenzamide
CID 107231351
N-[[4-(1,3-benzothiazol-2-yl)phenyl]methyl]-5-chloronaphthalene-1-carboxamide
CID 3915193
N-[[4-(1,3-benzothiazol-2-yl)phenyl]methylcarbamothioyl]naphthalene-2-carboxamide
CID 5032546
N-[[4-(1,3-benzothiazol-2-yl)phenyl]methylcarbamothioyl]-3-nitrobenzamide
CID 17104281
N-[(4-chlorophenyl)methyl]-3-methylbenzamide
CID 966012
N-[(4-aminophenyl)methyl]-3-methylbenzamide
CID 60891807

Frequently Asked Questions

What is the IUPAC name of N-[[4-(1,3-benzothiazol-2-yl)phenyl]methyl]-3-methylbenzamide?
The IUPAC name of N-[[4-(1,3-benzothiazol-2-yl)phenyl]methyl]-3-methylbenzamide (CID 3439806) is N-[[4-(1,3-benzothiazol-2-yl)phenyl]methyl]-3-methylbenzamide.
What is the SMILES notation for N-[[4-(1,3-benzothiazol-2-yl)phenyl]methyl]-3-methylbenzamide?
The canonical SMILES for N-[[4-(1,3-benzothiazol-2-yl)phenyl]methyl]-3-methylbenzamide is Cc1cccc(C(=O)NCc2ccc(-c3nc4ccccc4s3)cc2)c1.
What is the InChIKey of N-[[4-(1,3-benzothiazol-2-yl)phenyl]methyl]-3-methylbenzamide?
The InChIKey is BSLPUSTWWJJJTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N2OS/c1-15-5-4-6-18(13-15)21(25)23-14-16-9-11-17(12-10-16)22-24-19-7-2-3-8-20(19)26-22/h2-13H,14H2,1H3,(H,23,25).
What are the key properties of N-[[4-(1,3-benzothiazol-2-yl)phenyl]methyl]-3-methylbenzamide?
N-[[4-(1,3-benzothiazol-2-yl)phenyl]methyl]-3-methylbenzamide has a molecular weight of 358.47 g/mol, XLogP of 5.20, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(1,3-benzothiazol-2-yl)phenyl]methyl]-3-methylbenzamide is sourced from PubChem (CID 3439806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).