5-chloro-2-methoxy-N-[3-(oxan-4-ylmethyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylidene]benzamide

C21H25ClN2O3S — CID 24899698

IUPAC5-chloro-2-methoxy-N-[3-(oxan-4-ylmethyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylidene]benzamide
SMILESCOc1ccc(Cl)cc1C(=O)/N=c1\sc2c(n1CC1CCOCC1)CCCC2
InChIInChI=1S/C21H25ClN2O3S/c1-26-18-7-6-15(22)12-16(18)20(25)23-21-24(13-14-8-10-27-11-9-14)17-4-2-3-5-19(17)28-21/h6-7,12,14H,2-5,8-11,13H2,1H3/b23-21-
InChIKeyWJSAXPGXOJWVKS-LNVKXUELSA-N
MW420.96 g/mol
LogP4.26
Rot. Bonds4

About 5-chloro-2-methoxy-N-[3-(oxan-4-ylmethyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylidene]benzamide

5-chloro-2-methoxy-N-[3-(oxan-4-ylmethyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylidene]benzamide (PubChem CID 24899698) has the molecular formula C21H25ClN2O3S and a molecular weight of 420.96 g/mol. Its IUPAC name is 5-chloro-2-methoxy-N-[3-(oxan-4-ylmethyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylidene]benzamide.

Molecular Properties

Compound Name5-chloro-2-methoxy-N-[3-(oxan-4-ylmethyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylidene]benzamide
PubChem CID24899698
Molecular FormulaC21H25ClN2O3S
Molecular Weight420.96 g/mol
Exact Mass420.13
IUPAC Name5-chloro-2-methoxy-N-[3-(oxan-4-ylmethyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylidene]benzamide
SMILESCOc1ccc(Cl)cc1C(=O)/N=c1\sc2c(n1CC1CCOCC1)CCCC2
InChIInChI=1S/C21H25ClN2O3S/c1-26-18-7-6-15(22)12-16(18)20(25)23-21-24(13-14-8-10-27-11-9-14)17-4-2-3-5-19(17)28-21/h6-7,12,14H,2-5,8-11,13H2,1H3/b23-21-
InChIKeyWJSAXPGXOJWVKS-LNVKXUELSA-N
XLogP4.26
TPSA52.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.96
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiaz_ene_A(128)', 'substructure': 'N/A'}

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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-(cyclobutylmethyl)-5-(2-hydroxypropan-2-yl)-4-methyl-1,3-thiazol-2-ylidene]-2-methoxybenzamide
CID 68623528
N-[5-tert-butyl-3-(oxan-4-yl)-1,3-thiazol-2-ylidene]-5-chloro-2-methoxybenzamide
CID 68624084
5-chloro-N-[3-(1,4-dioxan-2-ylmethyl)-5-methyl-1,3-thiazol-2-ylidene]-2-methoxybenzamide
CID 24899438
1-(5-chloro-2-methoxyphenyl)-2-(oxan-4-yl)ethanone
CID 114969178
5-chloro-N-[3-(1,3-dioxol-2-ylmethyl)-5-methyl-1,3-thiazol-2-ylidene]-2-methoxybenzamide
CID 141240164
N-[5-tert-butyl-2-[[(2R)-oxolan-2-yl]methyl]-1,2-oxazol-3-ylidene]-5-chloro-2-methoxybenzamide
CID 25262917
N-[5-tert-butyl-3-[[(2R)-oxolan-2-yl]methyl]-1,3-thiazol-2-ylidene]-5-chloro-2-propan-2-yloxybenzamide
CID 68623943
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
5-chloro-2-methoxy-N-(3-prop-2-enyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)benzamide
CID 43943130
N-[5-tert-butyl-3-[2-(2-hydroxypiperidin-1-yl)ethyl]-1,3-thiazol-2-ylidene]-5-chloro-2-methoxybenzamide
CID 141249249

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-methoxy-N-[3-(oxan-4-ylmethyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylidene]benzamide?
The IUPAC name of 5-chloro-2-methoxy-N-[3-(oxan-4-ylmethyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylidene]benzamide (CID 24899698) is 5-chloro-2-methoxy-N-[3-(oxan-4-ylmethyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylidene]benzamide.
What is the SMILES notation for 5-chloro-2-methoxy-N-[3-(oxan-4-ylmethyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylidene]benzamide?
The canonical SMILES for 5-chloro-2-methoxy-N-[3-(oxan-4-ylmethyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylidene]benzamide is COc1ccc(Cl)cc1C(=O)/N=c1\sc2c(n1CC1CCOCC1)CCCC2.
What is the InChIKey of 5-chloro-2-methoxy-N-[3-(oxan-4-ylmethyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylidene]benzamide?
The InChIKey is WJSAXPGXOJWVKS-LNVKXUELSA-N. The full InChI is InChI=1S/C21H25ClN2O3S/c1-26-18-7-6-15(22)12-16(18)20(25)23-21-24(13-14-8-10-27-11-9-14)17-4-2-3-5-19(17)28-21/h6-7,12,14H,2-5,8-11,13H2,1H3/b23-21-.
What are the key properties of 5-chloro-2-methoxy-N-[3-(oxan-4-ylmethyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylidene]benzamide?
5-chloro-2-methoxy-N-[3-(oxan-4-ylmethyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylidene]benzamide has a molecular weight of 420.96 g/mol, XLogP of 4.26, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-methoxy-N-[3-(oxan-4-ylmethyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylidene]benzamide is sourced from PubChem (CID 24899698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).