5-chloro-N-[3-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-5-(2-hydroxypropan-2-yl)-4-methyl-1,3-thiazol-2-ylidene]-2-methoxybenzamide

C21H27ClN2O5S — CID 24900197

IUPAC5-chloro-N-[3-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-5-(2-hydroxypropan-2-yl)-4-methyl-1,3-thiazol-2-ylidene]-2-methoxybenzamide
SMILESCOc1ccc(Cl)cc1C(=O)/N=c1/sc(C(C)(C)O)c(C)n1C[C@H]1COC(C)(C)O1
InChIInChI=1S/C21H27ClN2O5S/c1-12-17(20(2,3)26)30-19(24(12)10-14-11-28-21(4,5)29-14)23-18(25)15-9-13(22)7-8-16(15)27-6/h7-9,14,26H,10-11H2,1-6H3/b23-19+/t14-/m0/s1
InChIKeyWSXGPNDOVWILOU-UAHNYKDTSA-N
MW454.98 g/mol
LogP3.64
Rot. Bonds5

About 5-chloro-N-[3-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-5-(2-hydroxypropan-2-yl)-4-methyl-1,3-thiazol-2-ylidene]-2-methoxybenzamide

5-chloro-N-[3-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-5-(2-hydroxypropan-2-yl)-4-methyl-1,3-thiazol-2-ylidene]-2-methoxybenzamide (PubChem CID 24900197) has the molecular formula C21H27ClN2O5S and a molecular weight of 454.98 g/mol. Its IUPAC name is 5-chloro-N-[3-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-5-(2-hydroxypropan-2-yl)-4-methyl-1,3-thiazol-2-ylidene]-2-methoxybenzamide.

Molecular Properties

Compound Name5-chloro-N-[3-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-5-(2-hydroxypropan-2-yl)-4-methyl-1,3-thiazol-2-ylidene]-2-methoxybenzamide
PubChem CID24900197
Molecular FormulaC21H27ClN2O5S
Molecular Weight454.98 g/mol
Exact Mass454.13
IUPAC Name5-chloro-N-[3-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-5-(2-hydroxypropan-2-yl)-4-methyl-1,3-thiazol-2-ylidene]-2-methoxybenzamide
SMILESCOc1ccc(Cl)cc1C(=O)/N=c1/sc(C(C)(C)O)c(C)n1C[C@H]1COC(C)(C)O1
InChIInChI=1S/C21H27ClN2O5S/c1-12-17(20(2,3)26)30-19(24(12)10-14-11-28-21(4,5)29-14)23-18(25)15-9-13(22)7-8-16(15)27-6/h7-9,14,26H,10-11H2,1-6H3/b23-19+/t14-/m0/s1
InChIKeyWSXGPNDOVWILOU-UAHNYKDTSA-N
XLogP3.64
TPSA82.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.98
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

5-chloro-N-[3-(cyclobutylmethyl)-5-(2-hydroxypropan-2-yl)-4-methyl-1,3-thiazol-2-ylidene]-2-methoxybenzamide
CID 68623528
5-chloro-N-[5-(2-hydroxypropan-2-yl)-4-methyl-3-(oxolan-3-ylmethyl)-1,3-thiazol-2-ylidene]-2-methoxybenzamide
CID 24896731
5-chloro-N-[3-(1,4-dioxan-2-ylmethyl)-5-methyl-1,3-thiazol-2-ylidene]-2-methoxybenzamide
CID 24899438
5-chloro-N-[3-(1,3-dioxol-2-ylmethyl)-5-methyl-1,3-thiazol-2-ylidene]-2-methoxybenzamide
CID 141240164
N-[5-acetyl-3-(2-methoxyethyl)-4-methyl-1,3-thiazol-2-ylidene]-5-chloro-2-methoxybenzamide
CID 68623405
N-[5-tert-butyl-3-(oxan-4-yl)-1,3-thiazol-2-ylidene]-5-chloro-2-methoxybenzamide
CID 68624084
N-[5-tert-butyl-3-(2,2-dimethylpropyl)-1,3-thiazol-2-ylidene]-5-chloro-2-methoxybenzamide
CID 66851667
5-chloro-2-methoxy-N-[3-(oxan-4-ylmethyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylidene]benzamide
CID 24899698
ethyl 2-[6-chloro-2-(5-chloro-2-methoxybenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 43940393
5-chloro-N-[6-chloro-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-2-methoxybenzamide
CID 43937272
N-[5-tert-butyl-2-[[(2R)-oxolan-2-yl]methyl]-1,2-oxazol-3-ylidene]-5-chloro-2-methoxybenzamide
CID 25262917
N-[2-tert-butyl-4-(methoxymethyl)-1,2-thiazol-5-ylidene]-5-chloro-2-methoxybenzamide
CID 25173807

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[3-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-5-(2-hydroxypropan-2-yl)-4-methyl-1,3-thiazol-2-ylidene]-2-methoxybenzamide?
The IUPAC name of 5-chloro-N-[3-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-5-(2-hydroxypropan-2-yl)-4-methyl-1,3-thiazol-2-ylidene]-2-methoxybenzamide (CID 24900197) is 5-chloro-N-[3-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-5-(2-hydroxypropan-2-yl)-4-methyl-1,3-thiazol-2-ylidene]-2-methoxybenzamide.
What is the SMILES notation for 5-chloro-N-[3-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-5-(2-hydroxypropan-2-yl)-4-methyl-1,3-thiazol-2-ylidene]-2-methoxybenzamide?
The canonical SMILES for 5-chloro-N-[3-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-5-(2-hydroxypropan-2-yl)-4-methyl-1,3-thiazol-2-ylidene]-2-methoxybenzamide is COc1ccc(Cl)cc1C(=O)/N=c1/sc(C(C)(C)O)c(C)n1C[C@H]1COC(C)(C)O1.
What is the InChIKey of 5-chloro-N-[3-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-5-(2-hydroxypropan-2-yl)-4-methyl-1,3-thiazol-2-ylidene]-2-methoxybenzamide?
The InChIKey is WSXGPNDOVWILOU-UAHNYKDTSA-N. The full InChI is InChI=1S/C21H27ClN2O5S/c1-12-17(20(2,3)26)30-19(24(12)10-14-11-28-21(4,5)29-14)23-18(25)15-9-13(22)7-8-16(15)27-6/h7-9,14,26H,10-11H2,1-6H3/b23-19+/t14-/m0/s1.
What are the key properties of 5-chloro-N-[3-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-5-(2-hydroxypropan-2-yl)-4-methyl-1,3-thiazol-2-ylidene]-2-methoxybenzamide?
5-chloro-N-[3-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-5-(2-hydroxypropan-2-yl)-4-methyl-1,3-thiazol-2-ylidene]-2-methoxybenzamide has a molecular weight of 454.98 g/mol, XLogP of 3.64, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[3-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-5-(2-hydroxypropan-2-yl)-4-methyl-1,3-thiazol-2-ylidene]-2-methoxybenzamide is sourced from PubChem (CID 24900197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).