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

C20H25ClN2O3S — CID 68623528

IUPAC5-chloro-N-[3-(cyclobutylmethyl)-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)n1CC1CCC1
InChIInChI=1S/C20H25ClN2O3S/c1-12-17(20(2,3)25)27-19(23(12)11-13-6-5-7-13)22-18(24)15-10-14(21)8-9-16(15)26-4/h8-10,13,25H,5-7,11H2,1-4H3/b22-19+
InChIKeyNVOWYPGLSJCURT-ZBJSNUHESA-N
MW408.95 g/mol
LogP4.29
Rot. Bonds5

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

5-chloro-N-[3-(cyclobutylmethyl)-5-(2-hydroxypropan-2-yl)-4-methyl-1,3-thiazol-2-ylidene]-2-methoxybenzamide (PubChem CID 68623528) has the molecular formula C20H25ClN2O3S and a molecular weight of 408.95 g/mol. Its IUPAC name is 5-chloro-N-[3-(cyclobutylmethyl)-5-(2-hydroxypropan-2-yl)-4-methyl-1,3-thiazol-2-ylidene]-2-methoxybenzamide.

Molecular Properties

Compound Name5-chloro-N-[3-(cyclobutylmethyl)-5-(2-hydroxypropan-2-yl)-4-methyl-1,3-thiazol-2-ylidene]-2-methoxybenzamide
PubChem CID68623528
Molecular FormulaC20H25ClN2O3S
Molecular Weight408.95 g/mol
Exact Mass408.13
IUPAC Name5-chloro-N-[3-(cyclobutylmethyl)-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)n1CC1CCC1
InChIInChI=1S/C20H25ClN2O3S/c1-12-17(20(2,3)25)27-19(23(12)11-13-6-5-7-13)22-18(24)15-10-14(21)8-9-16(15)26-4/h8-10,13,25H,5-7,11H2,1-4H3/b22-19+
InChIKeyNVOWYPGLSJCURT-ZBJSNUHESA-N
XLogP4.29
TPSA63.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.95
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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-[[(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
5-chloro-2-methoxy-N-[3-(oxan-4-ylmethyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylidene]benzamide
CID 24899698
4-chloro-N-[3-(cyclopropylmethyl)-4,5-dimethyl-1,3-thiazol-2-ylidene]-2-methylbenzamide
CID 59865991
N-[5-tert-butyl-3-(oxan-4-yl)-1,3-thiazol-2-ylidene]-5-chloro-2-methoxybenzamide
CID 68624084
N-[5-tert-butyl-3-(cyclopropylmethyl)-4-methyl-1,3-thiazol-2-ylidene]-2-fluoro-5-iodobenzamide
CID 59866108
N-[5-acetyl-3-(2-methoxyethyl)-4-methyl-1,3-thiazol-2-ylidene]-5-chloro-2-methoxybenzamide
CID 68623405
N-[5-tert-butyl-3-(2,2-dimethylpropyl)-1,3-thiazol-2-ylidene]-5-chloro-2-methoxybenzamide
CID 66851667
ethyl 2-[6-chloro-2-(5-chloro-2-methoxybenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 43940393
5-chloro-N-[3-(1,3-dioxol-2-ylmethyl)-5-methyl-1,3-thiazol-2-ylidene]-2-methoxybenzamide
CID 141240164
5-chloro-N-[3-(1,4-dioxan-2-ylmethyl)-5-methyl-1,3-thiazol-2-ylidene]-2-methoxybenzamide
CID 24899438
5-chloro-N-[5-chloro-3-(cyclobutylmethyl)-1,3-thiazol-2-ylidene]-N'-cyano-2-methoxybenzenecarboximidamide
CID 25170803

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[3-(cyclobutylmethyl)-5-(2-hydroxypropan-2-yl)-4-methyl-1,3-thiazol-2-ylidene]-2-methoxybenzamide?
The IUPAC name of 5-chloro-N-[3-(cyclobutylmethyl)-5-(2-hydroxypropan-2-yl)-4-methyl-1,3-thiazol-2-ylidene]-2-methoxybenzamide (CID 68623528) is 5-chloro-N-[3-(cyclobutylmethyl)-5-(2-hydroxypropan-2-yl)-4-methyl-1,3-thiazol-2-ylidene]-2-methoxybenzamide.
What is the SMILES notation for 5-chloro-N-[3-(cyclobutylmethyl)-5-(2-hydroxypropan-2-yl)-4-methyl-1,3-thiazol-2-ylidene]-2-methoxybenzamide?
The canonical SMILES for 5-chloro-N-[3-(cyclobutylmethyl)-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)n1CC1CCC1.
What is the InChIKey of 5-chloro-N-[3-(cyclobutylmethyl)-5-(2-hydroxypropan-2-yl)-4-methyl-1,3-thiazol-2-ylidene]-2-methoxybenzamide?
The InChIKey is NVOWYPGLSJCURT-ZBJSNUHESA-N. The full InChI is InChI=1S/C20H25ClN2O3S/c1-12-17(20(2,3)25)27-19(23(12)11-13-6-5-7-13)22-18(24)15-10-14(21)8-9-16(15)26-4/h8-10,13,25H,5-7,11H2,1-4H3/b22-19+.
What are the key properties of 5-chloro-N-[3-(cyclobutylmethyl)-5-(2-hydroxypropan-2-yl)-4-methyl-1,3-thiazol-2-ylidene]-2-methoxybenzamide?
5-chloro-N-[3-(cyclobutylmethyl)-5-(2-hydroxypropan-2-yl)-4-methyl-1,3-thiazol-2-ylidene]-2-methoxybenzamide has a molecular weight of 408.95 g/mol, XLogP of 4.29, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[3-(cyclobutylmethyl)-5-(2-hydroxypropan-2-yl)-4-methyl-1,3-thiazol-2-ylidene]-2-methoxybenzamide is sourced from PubChem (CID 68623528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).