N-(4-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)-2-phenoxybenzamide

C22H17ClN2O2S — CID 4192621

IUPACN-(4-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)-2-phenoxybenzamide
SMILESCCn1/c(=N/C(=O)c2ccccc2Oc2ccccc2)sc2cccc(Cl)c21
InChIInChI=1S/C22H17ClN2O2S/c1-2-25-20-17(23)12-8-14-19(20)28-22(25)24-21(26)16-11-6-7-13-18(16)27-15-9-4-3-5-10-15/h3-14H,2H2,1H3/b24-22-
InChIKeyBKSHLFOZOWJBFX-GYHWCHFESA-N
MW408.91 g/mol
LogP5.91
Rot. Bonds4

About N-(4-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)-2-phenoxybenzamide

N-(4-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)-2-phenoxybenzamide (PubChem CID 4192621) has the molecular formula C22H17ClN2O2S and a molecular weight of 408.91 g/mol. Its IUPAC name is N-(4-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)-2-phenoxybenzamide.

Molecular Properties

Compound NameN-(4-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)-2-phenoxybenzamide
PubChem CID4192621
Molecular FormulaC22H17ClN2O2S
Molecular Weight408.91 g/mol
Exact Mass408.07
IUPAC NameN-(4-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)-2-phenoxybenzamide
SMILESCCn1/c(=N/C(=O)c2ccccc2Oc2ccccc2)sc2cccc(Cl)c21
InChIInChI=1S/C22H17ClN2O2S/c1-2-25-20-17(23)12-8-14-19(20)28-22(25)24-21(26)16-11-6-7-13-18(16)27-15-9-4-3-5-10-15/h3-14H,2H2,1H3/b24-22-
InChIKeyBKSHLFOZOWJBFX-GYHWCHFESA-N
XLogP5.91
TPSA43.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.91
LogP ≤ 55.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-chloro-N-(4-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)benzamide
CID 4187487
N-(4-chloro-3-propyl-1,3-benzothiazol-2-ylidene)-2-methoxybenzamide
CID 41001431
N-(4-ethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-phenoxybenzamide
CID 43946505
2-phenoxy-N-(3-propyl-1,3-benzothiazol-2-ylidene)benzamide
CID 43983436
N-[5-chloro-3-(2-ethoxyethyl)-4-methyl-1,3-benzothiazol-2-ylidene]-2-phenoxybenzamide
CID 43939471
2,5-dichloro-N-(4-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)benzamide
CID 4189411
N-(5-chloro-4-methyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-phenoxybenzamide
CID 43944608
N-(4,5-dichloro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-phenoxybenzamide
CID 43944611
N-(4-ethoxy-3-ethyl-1,3-benzothiazol-2-ylidene)-4-phenoxybenzamide
CID 4195493
N-(6-methyl-3-propyl-1,3-benzothiazol-2-ylidene)-2-phenoxybenzamide
CID 43984041
N-(4-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)-3,5-dimethoxybenzamide
CID 2105025
N-(3-ethyl-4-methoxy-1,3-benzothiazol-2-ylidene)naphthalene-1-carboxamide
CID 4990819

Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)-2-phenoxybenzamide?
The IUPAC name of N-(4-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)-2-phenoxybenzamide (CID 4192621) is N-(4-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)-2-phenoxybenzamide.
What is the SMILES notation for N-(4-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)-2-phenoxybenzamide?
The canonical SMILES for N-(4-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)-2-phenoxybenzamide is CCn1/c(=N/C(=O)c2ccccc2Oc2ccccc2)sc2cccc(Cl)c21.
What is the InChIKey of N-(4-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)-2-phenoxybenzamide?
The InChIKey is BKSHLFOZOWJBFX-GYHWCHFESA-N. The full InChI is InChI=1S/C22H17ClN2O2S/c1-2-25-20-17(23)12-8-14-19(20)28-22(25)24-21(26)16-11-6-7-13-18(16)27-15-9-4-3-5-10-15/h3-14H,2H2,1H3/b24-22-.
What are the key properties of N-(4-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)-2-phenoxybenzamide?
N-(4-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)-2-phenoxybenzamide has a molecular weight of 408.91 g/mol, XLogP of 5.91, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)-2-phenoxybenzamide is sourced from PubChem (CID 4192621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).