4-methyl-N-[6-methyl-3-[(2S)-1-oxo-1-[[(2S)-oxolan-2-yl]methylamino]propan-2-yl]-1,3-benzothiazol-2-ylidene]benzamide

C24H27N3O3S — CID 93305696

IUPAC4-methyl-N-[6-methyl-3-[(2S)-1-oxo-1-[[(2S)-oxolan-2-yl]methylamino]propan-2-yl]-1,3-benzothiazol-2-ylidene]benzamide
SMILESCc1ccc(C(=O)/N=c2\sc3cc(C)ccc3n2[C@@H](C)C(=O)NC[C@@H]2CCCO2)cc1
InChIInChI=1S/C24H27N3O3S/c1-15-6-9-18(10-7-15)23(29)26-24-27(20-11-8-16(2)13-21(20)31-24)17(3)22(28)25-14-19-5-4-12-30-19/h6-11,13,17,19H,4-5,12,14H2,1-3H3,(H,25,28)/b26-24-/t17-,19-/m0/s1
InChIKeyNIUPMPADWHJMER-APDWNYDDSA-N
MW437.57 g/mol
LogP3.92
Rot. Bonds5

About 4-methyl-N-[6-methyl-3-[(2S)-1-oxo-1-[[(2S)-oxolan-2-yl]methylamino]propan-2-yl]-1,3-benzothiazol-2-ylidene]benzamide

4-methyl-N-[6-methyl-3-[(2S)-1-oxo-1-[[(2S)-oxolan-2-yl]methylamino]propan-2-yl]-1,3-benzothiazol-2-ylidene]benzamide (PubChem CID 93305696) has the molecular formula C24H27N3O3S and a molecular weight of 437.57 g/mol. Its IUPAC name is 4-methyl-N-[6-methyl-3-[(2S)-1-oxo-1-[[(2S)-oxolan-2-yl]methylamino]propan-2-yl]-1,3-benzothiazol-2-ylidene]benzamide.

Molecular Properties

Compound Name4-methyl-N-[6-methyl-3-[(2S)-1-oxo-1-[[(2S)-oxolan-2-yl]methylamino]propan-2-yl]-1,3-benzothiazol-2-ylidene]benzamide
PubChem CID93305696
Molecular FormulaC24H27N3O3S
Molecular Weight437.57 g/mol
Exact Mass437.18
IUPAC Name4-methyl-N-[6-methyl-3-[(2S)-1-oxo-1-[[(2S)-oxolan-2-yl]methylamino]propan-2-yl]-1,3-benzothiazol-2-ylidene]benzamide
SMILESCc1ccc(C(=O)/N=c2\sc3cc(C)ccc3n2[C@@H](C)C(=O)NC[C@@H]2CCCO2)cc1
InChIInChI=1S/C24H27N3O3S/c1-15-6-9-18(10-7-15)23(29)26-24-27(20-11-8-16(2)13-21(20)31-24)17(3)22(28)25-14-19-5-4-12-30-19/h6-11,13,17,19H,4-5,12,14H2,1-3H3,(H,25,28)/b26-24-/t17-,19-/m0/s1
InChIKeyNIUPMPADWHJMER-APDWNYDDSA-N
XLogP3.92
TPSA72.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.57
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-2-(4-methylphenoxy)-N-[[(2R)-oxolan-2-yl]methyl]propanamide
CID 837819
N-[6-methyl-3-[(2S)-1-(methylamino)-1-oxopropan-2-yl]-1,3-benzothiazol-2-ylidene]-3-(trifluoromethyl)benzamide
CID 93305611
2-[4-(5-methyl-1,3-benzoxazol-2-yl)piperazin-1-yl]-N-(oxolan-2-ylmethyl)propanamide
CID 136525948
N-(5,6-dimethyl-3-propyl-1,3-benzothiazol-2-ylidene)-4-[methyl(oxolan-2-ylmethyl)sulfamoyl]benzamide
CID 43979849
(2S)-2-(1,3-dioxoisoindol-2-yl)-N-[[(2S)-oxolan-2-yl]methyl]propanamide
CID 776917
2-(1,3-dioxoisoindol-2-yl)-N-(oxolan-2-ylmethyl)propanamide
CID 3128939
2-(2-chloro-5-methylphenoxy)-N-(oxolan-2-ylmethyl)propanamide
CID 4512257
4-[methyl(oxolan-2-ylmethyl)sulfamoyl]-N-(6-propan-2-yl-3-propyl-1,3-benzothiazol-2-ylidene)benzamide
CID 43984319
3-methyl-N-[5-methyl-3-[[4-(oxolan-2-ylmethylcarbamoyl)phenyl]methyl]-1,3-thiazol-2-ylidene]benzamide
CID 51067316
methyl 2-[6-(hydroxymethyl)-2-(4-methylbenzoyl)imino-1,3-benzothiazol-3-yl]butanoate
CID 89461325
N-[3-(2-methoxyethyl)-5,6-dimethyl-1,3-benzothiazol-2-ylidene]-4-[methyl(oxolan-2-ylmethyl)sulfamoyl]benzamide
CID 43979902
N-[6-methyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-4-phenylbenzamide
CID 30680337

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[6-methyl-3-[(2S)-1-oxo-1-[[(2S)-oxolan-2-yl]methylamino]propan-2-yl]-1,3-benzothiazol-2-ylidene]benzamide?
The IUPAC name of 4-methyl-N-[6-methyl-3-[(2S)-1-oxo-1-[[(2S)-oxolan-2-yl]methylamino]propan-2-yl]-1,3-benzothiazol-2-ylidene]benzamide (CID 93305696) is 4-methyl-N-[6-methyl-3-[(2S)-1-oxo-1-[[(2S)-oxolan-2-yl]methylamino]propan-2-yl]-1,3-benzothiazol-2-ylidene]benzamide.
What is the SMILES notation for 4-methyl-N-[6-methyl-3-[(2S)-1-oxo-1-[[(2S)-oxolan-2-yl]methylamino]propan-2-yl]-1,3-benzothiazol-2-ylidene]benzamide?
The canonical SMILES for 4-methyl-N-[6-methyl-3-[(2S)-1-oxo-1-[[(2S)-oxolan-2-yl]methylamino]propan-2-yl]-1,3-benzothiazol-2-ylidene]benzamide is Cc1ccc(C(=O)/N=c2\sc3cc(C)ccc3n2[C@@H](C)C(=O)NC[C@@H]2CCCO2)cc1.
What is the InChIKey of 4-methyl-N-[6-methyl-3-[(2S)-1-oxo-1-[[(2S)-oxolan-2-yl]methylamino]propan-2-yl]-1,3-benzothiazol-2-ylidene]benzamide?
The InChIKey is NIUPMPADWHJMER-APDWNYDDSA-N. The full InChI is InChI=1S/C24H27N3O3S/c1-15-6-9-18(10-7-15)23(29)26-24-27(20-11-8-16(2)13-21(20)31-24)17(3)22(28)25-14-19-5-4-12-30-19/h6-11,13,17,19H,4-5,12,14H2,1-3H3,(H,25,28)/b26-24-/t17-,19-/m0/s1.
What are the key properties of 4-methyl-N-[6-methyl-3-[(2S)-1-oxo-1-[[(2S)-oxolan-2-yl]methylamino]propan-2-yl]-1,3-benzothiazol-2-ylidene]benzamide?
4-methyl-N-[6-methyl-3-[(2S)-1-oxo-1-[[(2S)-oxolan-2-yl]methylamino]propan-2-yl]-1,3-benzothiazol-2-ylidene]benzamide has a molecular weight of 437.57 g/mol, XLogP of 3.92, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[6-methyl-3-[(2S)-1-oxo-1-[[(2S)-oxolan-2-yl]methylamino]propan-2-yl]-1,3-benzothiazol-2-ylidene]benzamide is sourced from PubChem (CID 93305696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).