N-(7-chloro-3,4-dimethyl-1,3-benzothiazol-2-ylidene)-3,4,5-triethoxybenzamide

C22H25ClN2O4S — CID 40885452

IUPACN-(7-chloro-3,4-dimethyl-1,3-benzothiazol-2-ylidene)-3,4,5-triethoxybenzamide
SMILESCCOc1cc(C(=O)/N=c2\sc3c(Cl)ccc(C)c3n2C)cc(OCC)c1OCC
InChIInChI=1S/C22H25ClN2O4S/c1-6-27-16-11-14(12-17(28-7-2)19(16)29-8-3)21(26)24-22-25(5)18-13(4)9-10-15(23)20(18)30-22/h9-12H,6-8H2,1-5H3/b24-22-
InChIKeyWCALGYVNYXUVIL-GYHWCHFESA-N
MW448.97 g/mol
LogP5.14
Rot. Bonds7

About N-(7-chloro-3,4-dimethyl-1,3-benzothiazol-2-ylidene)-3,4,5-triethoxybenzamide

N-(7-chloro-3,4-dimethyl-1,3-benzothiazol-2-ylidene)-3,4,5-triethoxybenzamide (PubChem CID 40885452) has the molecular formula C22H25ClN2O4S and a molecular weight of 448.97 g/mol. Its IUPAC name is N-(7-chloro-3,4-dimethyl-1,3-benzothiazol-2-ylidene)-3,4,5-triethoxybenzamide.

Molecular Properties

Compound NameN-(7-chloro-3,4-dimethyl-1,3-benzothiazol-2-ylidene)-3,4,5-triethoxybenzamide
PubChem CID40885452
Molecular FormulaC22H25ClN2O4S
Molecular Weight448.97 g/mol
Exact Mass448.12
IUPAC NameN-(7-chloro-3,4-dimethyl-1,3-benzothiazol-2-ylidene)-3,4,5-triethoxybenzamide
SMILESCCOc1cc(C(=O)/N=c2\sc3c(Cl)ccc(C)c3n2C)cc(OCC)c1OCC
InChIInChI=1S/C22H25ClN2O4S/c1-6-27-16-11-14(12-17(28-7-2)19(16)29-8-3)21(26)24-22-25(5)18-13(4)9-10-15(23)20(18)30-22/h9-12H,6-8H2,1-5H3/b24-22-
InChIKeyWCALGYVNYXUVIL-GYHWCHFESA-N
XLogP5.14
TPSA62.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.97
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-(7-chloro-3,4-dimethyl-1,3-benzothiazol-2-ylidene)-4-methylbenzamide
CID 40885080
3,4,5-triethoxy-N-(3-ethyl-4-methoxy-7-methyl-1,3-benzothiazol-2-ylidene)benzamide
CID 40885456
3,4,5-triethoxy-N-(3,5,6-trimethyl-1,3-benzothiazol-2-ylidene)benzamide
CID 41047816
3,4,5-triethoxy-N-(1-methylbenzo[e][1,3]benzothiazol-2-ylidene)benzamide
CID 5016322
N-(7-chloro-3,4-dimethyl-1,3-benzothiazol-2-ylidene)-2,4-dimethylbenzamide
CID 40885538
N-(7-chloro-3,4-dimethyl-1,3-benzothiazol-2-ylidene)-3-(trifluoromethyl)benzamide
CID 40885230
ethyl 4-[4-[(7-chloro-3,4-dimethyl-1,3-benzothiazol-2-ylidene)carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate
CID 3458641
N-(5-chloro-4-methyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-3,4,5-triethoxybenzamide
CID 43944491
N-(7-chloro-3,4-dimethyl-1,3-benzothiazol-2-ylidene)-4-(dibutylsulfamoyl)benzamide
CID 4107936
2,5-dichloro-N-(3,4,7-trimethyl-1,3-benzothiazol-2-ylidene)benzamide
CID 40885241
N-(7-chloro-3,4-dimethyl-1,3-benzothiazol-2-ylidene)furan-2-carboxamide
CID 4618719
4-[bis(prop-2-enyl)sulfamoyl]-N-(7-chloro-3,4-dimethyl-1,3-benzothiazol-2-ylidene)benzamide
CID 5079934

Frequently Asked Questions

What is the IUPAC name of N-(7-chloro-3,4-dimethyl-1,3-benzothiazol-2-ylidene)-3,4,5-triethoxybenzamide?
The IUPAC name of N-(7-chloro-3,4-dimethyl-1,3-benzothiazol-2-ylidene)-3,4,5-triethoxybenzamide (CID 40885452) is N-(7-chloro-3,4-dimethyl-1,3-benzothiazol-2-ylidene)-3,4,5-triethoxybenzamide.
What is the SMILES notation for N-(7-chloro-3,4-dimethyl-1,3-benzothiazol-2-ylidene)-3,4,5-triethoxybenzamide?
The canonical SMILES for N-(7-chloro-3,4-dimethyl-1,3-benzothiazol-2-ylidene)-3,4,5-triethoxybenzamide is CCOc1cc(C(=O)/N=c2\sc3c(Cl)ccc(C)c3n2C)cc(OCC)c1OCC.
What is the InChIKey of N-(7-chloro-3,4-dimethyl-1,3-benzothiazol-2-ylidene)-3,4,5-triethoxybenzamide?
The InChIKey is WCALGYVNYXUVIL-GYHWCHFESA-N. The full InChI is InChI=1S/C22H25ClN2O4S/c1-6-27-16-11-14(12-17(28-7-2)19(16)29-8-3)21(26)24-22-25(5)18-13(4)9-10-15(23)20(18)30-22/h9-12H,6-8H2,1-5H3/b24-22-.
What are the key properties of N-(7-chloro-3,4-dimethyl-1,3-benzothiazol-2-ylidene)-3,4,5-triethoxybenzamide?
N-(7-chloro-3,4-dimethyl-1,3-benzothiazol-2-ylidene)-3,4,5-triethoxybenzamide has a molecular weight of 448.97 g/mol, XLogP of 5.14, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(7-chloro-3,4-dimethyl-1,3-benzothiazol-2-ylidene)-3,4,5-triethoxybenzamide is sourced from PubChem (CID 40885452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).