2,4-dichloro-N-[5-methyl-3-[[4-[[(2R)-oxolan-2-yl]methylcarbamoyl]phenyl]methyl]-1,3-thiazol-2-ylidene]benzamide

C24H23Cl2N3O3S — CID 93305882

IUPAC2,4-dichloro-N-[5-methyl-3-[[4-[[(2R)-oxolan-2-yl]methylcarbamoyl]phenyl]methyl]-1,3-thiazol-2-ylidene]benzamide
SMILESCc1cn(Cc2ccc(C(=O)NC[C@H]3CCCO3)cc2)/c(=N\C(=O)c2ccc(Cl)cc2Cl)s1
InChIInChI=1S/C24H23Cl2N3O3S/c1-15-13-29(24(33-15)28-23(31)20-9-8-18(25)11-21(20)26)14-16-4-6-17(7-5-16)22(30)27-12-19-3-2-10-32-19/h4-9,11,13,19H,2-3,10,12,14H2,1H3,(H,27,30)/b28-24+/t19-/m1/s1
InChIKeyQGWNHADEPFLRAY-PJJNDMSDSA-N
MW504.44 g/mol
LogP4.86
Rot. Bonds6

About 2,4-dichloro-N-[5-methyl-3-[[4-[[(2R)-oxolan-2-yl]methylcarbamoyl]phenyl]methyl]-1,3-thiazol-2-ylidene]benzamide

2,4-dichloro-N-[5-methyl-3-[[4-[[(2R)-oxolan-2-yl]methylcarbamoyl]phenyl]methyl]-1,3-thiazol-2-ylidene]benzamide (PubChem CID 93305882) has the molecular formula C24H23Cl2N3O3S and a molecular weight of 504.44 g/mol. Its IUPAC name is 2,4-dichloro-N-[5-methyl-3-[[4-[[(2R)-oxolan-2-yl]methylcarbamoyl]phenyl]methyl]-1,3-thiazol-2-ylidene]benzamide.

Molecular Properties

Compound Name2,4-dichloro-N-[5-methyl-3-[[4-[[(2R)-oxolan-2-yl]methylcarbamoyl]phenyl]methyl]-1,3-thiazol-2-ylidene]benzamide
PubChem CID93305882
Molecular FormulaC24H23Cl2N3O3S
Molecular Weight504.44 g/mol
Exact Mass503.08
IUPAC Name2,4-dichloro-N-[5-methyl-3-[[4-[[(2R)-oxolan-2-yl]methylcarbamoyl]phenyl]methyl]-1,3-thiazol-2-ylidene]benzamide
SMILESCc1cn(Cc2ccc(C(=O)NC[C@H]3CCCO3)cc2)/c(=N\C(=O)c2ccc(Cl)cc2Cl)s1
InChIInChI=1S/C24H23Cl2N3O3S/c1-15-13-29(24(33-15)28-23(31)20-9-8-18(25)11-21(20)26)14-16-4-6-17(7-5-16)22(30)27-12-19-3-2-10-32-19/h4-9,11,13,19H,2-3,10,12,14H2,1H3,(H,27,30)/b28-24+/t19-/m1/s1
InChIKeyQGWNHADEPFLRAY-PJJNDMSDSA-N
XLogP4.86
TPSA72.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.44
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-methyl-N-[5-methyl-3-[[4-(oxolan-2-ylmethylcarbamoyl)phenyl]methyl]-1,3-thiazol-2-ylidene]benzamide
CID 51067316
2,4-dichloro-N-[4-[[(2S)-oxolan-2-yl]methylcarbamoyl]phenyl]benzamide
CID 40740660
2,4-dichloro-N-[3-(oxolan-2-ylmethylcarbamoyl)phenyl]benzamide
CID 17202248
4-[[2-(4-chlorophenyl)acetyl]amino]-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 42427432
4-(azepan-1-ylmethyl)-N-(oxolan-2-ylmethyl)benzamide
CID 43921278
2-amino-4-chloro-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 28690163
2-[(2,4-dichlorobenzoyl)amino]-N-[[(2S)-oxolan-2-yl]methyl]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 1305398
4,5-difluoro-2-methyl-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 7391199
N-benzyl-2,4-dichloro-N-[4-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]phenyl]benzamide
CID 42852869
4-(4-chlorophenyl)-1-ethyl-N-[[(2S)-oxolan-2-yl]methyl]pyrrole-2-carboxamide
CID 95096640
2,4,5-trimethyl-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 95970650
4-[(4-chlorophenoxy)methyl]-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 895178

Frequently Asked Questions

What is the IUPAC name of 2,4-dichloro-N-[5-methyl-3-[[4-[[(2R)-oxolan-2-yl]methylcarbamoyl]phenyl]methyl]-1,3-thiazol-2-ylidene]benzamide?
The IUPAC name of 2,4-dichloro-N-[5-methyl-3-[[4-[[(2R)-oxolan-2-yl]methylcarbamoyl]phenyl]methyl]-1,3-thiazol-2-ylidene]benzamide (CID 93305882) is 2,4-dichloro-N-[5-methyl-3-[[4-[[(2R)-oxolan-2-yl]methylcarbamoyl]phenyl]methyl]-1,3-thiazol-2-ylidene]benzamide.
What is the SMILES notation for 2,4-dichloro-N-[5-methyl-3-[[4-[[(2R)-oxolan-2-yl]methylcarbamoyl]phenyl]methyl]-1,3-thiazol-2-ylidene]benzamide?
The canonical SMILES for 2,4-dichloro-N-[5-methyl-3-[[4-[[(2R)-oxolan-2-yl]methylcarbamoyl]phenyl]methyl]-1,3-thiazol-2-ylidene]benzamide is Cc1cn(Cc2ccc(C(=O)NC[C@H]3CCCO3)cc2)/c(=N\C(=O)c2ccc(Cl)cc2Cl)s1.
What is the InChIKey of 2,4-dichloro-N-[5-methyl-3-[[4-[[(2R)-oxolan-2-yl]methylcarbamoyl]phenyl]methyl]-1,3-thiazol-2-ylidene]benzamide?
The InChIKey is QGWNHADEPFLRAY-PJJNDMSDSA-N. The full InChI is InChI=1S/C24H23Cl2N3O3S/c1-15-13-29(24(33-15)28-23(31)20-9-8-18(25)11-21(20)26)14-16-4-6-17(7-5-16)22(30)27-12-19-3-2-10-32-19/h4-9,11,13,19H,2-3,10,12,14H2,1H3,(H,27,30)/b28-24+/t19-/m1/s1.
What are the key properties of 2,4-dichloro-N-[5-methyl-3-[[4-[[(2R)-oxolan-2-yl]methylcarbamoyl]phenyl]methyl]-1,3-thiazol-2-ylidene]benzamide?
2,4-dichloro-N-[5-methyl-3-[[4-[[(2R)-oxolan-2-yl]methylcarbamoyl]phenyl]methyl]-1,3-thiazol-2-ylidene]benzamide has a molecular weight of 504.44 g/mol, XLogP of 4.86, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dichloro-N-[5-methyl-3-[[4-[[(2R)-oxolan-2-yl]methylcarbamoyl]phenyl]methyl]-1,3-thiazol-2-ylidene]benzamide is sourced from PubChem (CID 93305882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).