N-(5-chloro-4-methyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-3,4,5-triethoxybenzamide

C24H27ClN2O4S — CID 43944491

IUPACN-(5-chloro-4-methyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-3,4,5-triethoxybenzamide
SMILESC=CCn1/c(=N/C(=O)c2cc(OCC)c(OCC)c(OCC)c2)sc2ccc(Cl)c(C)c21
InChIInChI=1S/C24H27ClN2O4S/c1-6-12-27-21-15(5)17(25)10-11-20(21)32-24(27)26-23(28)16-13-18(29-7-2)22(31-9-4)19(14-16)30-8-3/h6,10-11,13-14H,1,7-9,12H2,2-5H3/b26-24-
InChIKeyDARURTNSKFROKE-LCUIJRPUSA-N
MW475.01 g/mol
LogP5.79
Rot. Bonds9

About N-(5-chloro-4-methyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-3,4,5-triethoxybenzamide

N-(5-chloro-4-methyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-3,4,5-triethoxybenzamide (PubChem CID 43944491) has the molecular formula C24H27ClN2O4S and a molecular weight of 475.01 g/mol. Its IUPAC name is N-(5-chloro-4-methyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-3,4,5-triethoxybenzamide.

Molecular Properties

Compound NameN-(5-chloro-4-methyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-3,4,5-triethoxybenzamide
PubChem CID43944491
Molecular FormulaC24H27ClN2O4S
Molecular Weight475.01 g/mol
Exact Mass474.14
IUPAC NameN-(5-chloro-4-methyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-3,4,5-triethoxybenzamide
SMILESC=CCn1/c(=N/C(=O)c2cc(OCC)c(OCC)c(OCC)c2)sc2ccc(Cl)c(C)c21
InChIInChI=1S/C24H27ClN2O4S/c1-6-12-27-21-15(5)17(25)10-11-20(21)32-24(27)26-23(28)16-13-18(29-7-2)22(31-9-4)19(14-16)30-8-3/h6,10-11,13-14H,1,7-9,12H2,2-5H3/b26-24-
InChIKeyDARURTNSKFROKE-LCUIJRPUSA-N
XLogP5.79
TPSA62.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.01
LogP ≤ 55.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

3,4,5-triethoxy-N-(4-methyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide
CID 43944497
3,4,5-triethoxy-N-(6-methyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide
CID 3605897
3-bromo-N-(5-chloro-4-methyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide
CID 43943712
N-(5-chloro-4-methyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-3-methoxynaphthalene-2-carboxamide
CID 43944618
N-(5-chloro-4-methyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-phenoxybenzamide
CID 43944608
N-(5-chloro-4-methyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-3-phenoxypropanamide
CID 43944046
N-(4-ethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-3-fluorobenzamide
CID 43943697
N-(7-chloro-3,4-dimethyl-1,3-benzothiazol-2-ylidene)-3,4,5-triethoxybenzamide
CID 40885452
ethyl 2-[2-(4-acetylbenzoyl)imino-5-chloro-4-methyl-1,3-benzothiazol-3-yl]acetate
CID 41203902
N-[5-chloro-3-(2-ethoxyethyl)-4-methyl-1,3-benzothiazol-2-ylidene]-3,4-dimethoxybenzamide
CID 41202679
3,4,5-triethoxy-N-(1-methylbenzo[e][1,3]benzothiazol-2-ylidene)benzamide
CID 5016322
N-(6-chloro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-4-ethoxybenzamide
CID 4613615

Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-4-methyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-3,4,5-triethoxybenzamide?
The IUPAC name of N-(5-chloro-4-methyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-3,4,5-triethoxybenzamide (CID 43944491) is N-(5-chloro-4-methyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-3,4,5-triethoxybenzamide.
What is the SMILES notation for N-(5-chloro-4-methyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-3,4,5-triethoxybenzamide?
The canonical SMILES for N-(5-chloro-4-methyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-3,4,5-triethoxybenzamide is C=CCn1/c(=N/C(=O)c2cc(OCC)c(OCC)c(OCC)c2)sc2ccc(Cl)c(C)c21.
What is the InChIKey of N-(5-chloro-4-methyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-3,4,5-triethoxybenzamide?
The InChIKey is DARURTNSKFROKE-LCUIJRPUSA-N. The full InChI is InChI=1S/C24H27ClN2O4S/c1-6-12-27-21-15(5)17(25)10-11-20(21)32-24(27)26-23(28)16-13-18(29-7-2)22(31-9-4)19(14-16)30-8-3/h6,10-11,13-14H,1,7-9,12H2,2-5H3/b26-24-.
What are the key properties of N-(5-chloro-4-methyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-3,4,5-triethoxybenzamide?
N-(5-chloro-4-methyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-3,4,5-triethoxybenzamide has a molecular weight of 475.01 g/mol, XLogP of 5.79, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloro-4-methyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-3,4,5-triethoxybenzamide is sourced from PubChem (CID 43944491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).