N-[3-(1,3-benzothiazol-2-yl)-2-methylphenyl]-3-propoxybenzamide

C24H22N2O2S — CID 2298598

IUPACN-[3-(1,3-benzothiazol-2-yl)-2-methylphenyl]-3-propoxybenzamide
SMILESCCCOc1cccc(C(=O)Nc2cccc(-c3nc4ccccc4s3)c2C)c1
InChIInChI=1S/C24H22N2O2S/c1-3-14-28-18-9-6-8-17(15-18)23(27)25-20-12-7-10-19(16(20)2)24-26-21-11-4-5-13-22(21)29-24/h4-13,15H,3,14H2,1-2H3,(H,25,27)
InChIKeyVUGNJNVHPSBEJO-UHFFFAOYSA-N
MW402.52 g/mol
LogP6.31
Rot. Bonds6

About N-[3-(1,3-benzothiazol-2-yl)-2-methylphenyl]-3-propoxybenzamide

N-[3-(1,3-benzothiazol-2-yl)-2-methylphenyl]-3-propoxybenzamide (PubChem CID 2298598) has the molecular formula C24H22N2O2S and a molecular weight of 402.52 g/mol. Its IUPAC name is N-[3-(1,3-benzothiazol-2-yl)-2-methylphenyl]-3-propoxybenzamide.

Molecular Properties

Compound NameN-[3-(1,3-benzothiazol-2-yl)-2-methylphenyl]-3-propoxybenzamide
PubChem CID2298598
Molecular FormulaC24H22N2O2S
Molecular Weight402.52 g/mol
Exact Mass402.14
IUPAC NameN-[3-(1,3-benzothiazol-2-yl)-2-methylphenyl]-3-propoxybenzamide
SMILESCCCOc1cccc(C(=O)Nc2cccc(-c3nc4ccccc4s3)c2C)c1
InChIInChI=1S/C24H22N2O2S/c1-3-14-28-18-9-6-8-17(15-18)23(27)25-20-12-7-10-19(16(20)2)24-26-21-11-4-5-13-22(21)29-24/h4-13,15H,3,14H2,1-2H3,(H,25,27)
InChIKeyVUGNJNVHPSBEJO-UHFFFAOYSA-N
XLogP6.31
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.52
LogP ≤ 56.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-(1,3-benzothiazol-2-yl)phenyl]-3-(2-methylpropoxy)benzamide
CID 4502426
N-(1,3-benzothiazol-2-yl)-3-propoxybenzamide
CID 2271389
N-[2-(1,3-benzothiazol-2-yl)phenyl]-3-[(2R)-butan-2-yl]oxybenzamide
CID 40634821
N-[3-(1,3-benzothiazol-2-yl)-2-methylphenyl]butanamide
CID 739215
N-[2-(1,3-benzothiazol-2-yl)-4-iodophenyl]-4-propoxybenzamide
CID 3358025
N-[5-(1,3-benzothiazol-2-yl)-2-methylphenyl]-3-(3-methylbutoxy)benzamide
CID 2864442
N-[[4-(1,3-benzothiazol-2-yl)-2-methylphenyl]carbamothioyl]-3-butoxybenzamide
CID 17114762
N-[2-methyl-3-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]-3-propoxybenzamide
CID 2275973
N-[2-(1,3-benzothiazol-2-yl)phenyl]naphthalene-2-carboxamide
CID 3839053
N-[3-(1,3-benzothiazol-2-yl)-2-methylphenyl]-2-(2-methylphenoxy)acetamide
CID 1396043
4-amino-N-[2-(1,3-benzothiazol-2-yl)phenyl]-3-methylbenzamide
CID 123563775
N-[[3-(1,3-benzothiazol-2-yl)-2-methylphenyl]carbamothioyl]propanamide
CID 1345272

Frequently Asked Questions

What is the IUPAC name of N-[3-(1,3-benzothiazol-2-yl)-2-methylphenyl]-3-propoxybenzamide?
The IUPAC name of N-[3-(1,3-benzothiazol-2-yl)-2-methylphenyl]-3-propoxybenzamide (CID 2298598) is N-[3-(1,3-benzothiazol-2-yl)-2-methylphenyl]-3-propoxybenzamide.
What is the SMILES notation for N-[3-(1,3-benzothiazol-2-yl)-2-methylphenyl]-3-propoxybenzamide?
The canonical SMILES for N-[3-(1,3-benzothiazol-2-yl)-2-methylphenyl]-3-propoxybenzamide is CCCOc1cccc(C(=O)Nc2cccc(-c3nc4ccccc4s3)c2C)c1.
What is the InChIKey of N-[3-(1,3-benzothiazol-2-yl)-2-methylphenyl]-3-propoxybenzamide?
The InChIKey is VUGNJNVHPSBEJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N2O2S/c1-3-14-28-18-9-6-8-17(15-18)23(27)25-20-12-7-10-19(16(20)2)24-26-21-11-4-5-13-22(21)29-24/h4-13,15H,3,14H2,1-2H3,(H,25,27).
What are the key properties of N-[3-(1,3-benzothiazol-2-yl)-2-methylphenyl]-3-propoxybenzamide?
N-[3-(1,3-benzothiazol-2-yl)-2-methylphenyl]-3-propoxybenzamide has a molecular weight of 402.52 g/mol, XLogP of 6.31, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1,3-benzothiazol-2-yl)-2-methylphenyl]-3-propoxybenzamide is sourced from PubChem (CID 2298598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).