N-[5-chloro-3-(2-methoxyethyl)-4-methyl-1,3-benzothiazol-2-ylidene]-5,6,7,8-tetrahydronaphthalene-2-carboxamide

C22H23ClN2O2S — CID 40888404

IUPACN-[5-chloro-3-(2-methoxyethyl)-4-methyl-1,3-benzothiazol-2-ylidene]-5,6,7,8-tetrahydronaphthalene-2-carboxamide
SMILESCOCCn1/c(=N/C(=O)c2ccc3c(c2)CCCC3)sc2ccc(Cl)c(C)c21
InChIInChI=1S/C22H23ClN2O2S/c1-14-18(23)9-10-19-20(14)25(11-12-27-2)22(28-19)24-21(26)17-8-7-15-5-3-4-6-16(15)13-17/h7-10,13H,3-6,11-12H2,1-2H3/b24-22-
InChIKeyVHKRSHKEYAYAAY-GYHWCHFESA-N
MW414.96 g/mol
LogP4.93
Rot. Bonds4

About N-[5-chloro-3-(2-methoxyethyl)-4-methyl-1,3-benzothiazol-2-ylidene]-5,6,7,8-tetrahydronaphthalene-2-carboxamide

N-[5-chloro-3-(2-methoxyethyl)-4-methyl-1,3-benzothiazol-2-ylidene]-5,6,7,8-tetrahydronaphthalene-2-carboxamide (PubChem CID 40888404) has the molecular formula C22H23ClN2O2S and a molecular weight of 414.96 g/mol. Its IUPAC name is N-[5-chloro-3-(2-methoxyethyl)-4-methyl-1,3-benzothiazol-2-ylidene]-5,6,7,8-tetrahydronaphthalene-2-carboxamide.

Molecular Properties

Compound NameN-[5-chloro-3-(2-methoxyethyl)-4-methyl-1,3-benzothiazol-2-ylidene]-5,6,7,8-tetrahydronaphthalene-2-carboxamide
PubChem CID40888404
Molecular FormulaC22H23ClN2O2S
Molecular Weight414.96 g/mol
Exact Mass414.12
IUPAC NameN-[5-chloro-3-(2-methoxyethyl)-4-methyl-1,3-benzothiazol-2-ylidene]-5,6,7,8-tetrahydronaphthalene-2-carboxamide
SMILESCOCCn1/c(=N/C(=O)c2ccc3c(c2)CCCC3)sc2ccc(Cl)c(C)c21
InChIInChI=1S/C22H23ClN2O2S/c1-14-18(23)9-10-19-20(14)25(11-12-27-2)22(28-19)24-21(26)17-8-7-15-5-3-4-6-16(15)13-17/h7-10,13H,3-6,11-12H2,1-2H3/b24-22-
InChIKeyVHKRSHKEYAYAAY-GYHWCHFESA-N
XLogP4.93
TPSA43.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.96
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-[3-(2-methoxyethyl)-4-methyl-1,3-benzothiazol-2-ylidene]-5,6,7,8-tetrahydronaphthalene-2-carboxamide
CID 40888410
N-[5-chloro-3-(2-ethoxyethyl)-4-methyl-1,3-benzothiazol-2-ylidene]-3,4-dimethoxybenzamide
CID 41202679
N-(4-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)-5,6,7,8-tetrahydronaphthalene-2-carboxamide
CID 3589583
N-[4,5-dichloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-3,4-dimethoxybenzamide
CID 40886481
N-[5-chloro-3-(2-methoxyethyl)-4-methyl-1,3-benzothiazol-2-ylidene]furan-2-carboxamide
CID 7152943
N-[5-chloro-3-(2-methoxyethyl)-4-methyl-1,3-benzothiazol-2-ylidene]-4-(dibutylsulfamoyl)benzamide
CID 43938893
N-[3-(2-ethoxyethyl)-4,6-difluoro-1,3-benzothiazol-2-ylidene]-5,6,7,8-tetrahydronaphthalene-2-carboxamide
CID 5141715
N-[4,5-dichloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-3-(trifluoromethyl)benzamide
CID 43938664
ethyl 2-[5-chloro-2-(3,4-dimethylbenzoyl)imino-4-methyl-1,3-benzothiazol-3-yl]acetate
CID 41204046
N-[4,6-dichloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-(2,5-dioxopyrrolidin-1-yl)benzamide
CID 40886532
N-[4-chloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-3-(trifluoromethyl)benzamide
CID 40886520
N-(3,6-dimethyl-1,3-benzothiazol-2-ylidene)-5,6,7,8-tetrahydronaphthalene-2-carboxamide
CID 4154286

Frequently Asked Questions

What is the IUPAC name of N-[5-chloro-3-(2-methoxyethyl)-4-methyl-1,3-benzothiazol-2-ylidene]-5,6,7,8-tetrahydronaphthalene-2-carboxamide?
The IUPAC name of N-[5-chloro-3-(2-methoxyethyl)-4-methyl-1,3-benzothiazol-2-ylidene]-5,6,7,8-tetrahydronaphthalene-2-carboxamide (CID 40888404) is N-[5-chloro-3-(2-methoxyethyl)-4-methyl-1,3-benzothiazol-2-ylidene]-5,6,7,8-tetrahydronaphthalene-2-carboxamide.
What is the SMILES notation for N-[5-chloro-3-(2-methoxyethyl)-4-methyl-1,3-benzothiazol-2-ylidene]-5,6,7,8-tetrahydronaphthalene-2-carboxamide?
The canonical SMILES for N-[5-chloro-3-(2-methoxyethyl)-4-methyl-1,3-benzothiazol-2-ylidene]-5,6,7,8-tetrahydronaphthalene-2-carboxamide is COCCn1/c(=N/C(=O)c2ccc3c(c2)CCCC3)sc2ccc(Cl)c(C)c21.
What is the InChIKey of N-[5-chloro-3-(2-methoxyethyl)-4-methyl-1,3-benzothiazol-2-ylidene]-5,6,7,8-tetrahydronaphthalene-2-carboxamide?
The InChIKey is VHKRSHKEYAYAAY-GYHWCHFESA-N. The full InChI is InChI=1S/C22H23ClN2O2S/c1-14-18(23)9-10-19-20(14)25(11-12-27-2)22(28-19)24-21(26)17-8-7-15-5-3-4-6-16(15)13-17/h7-10,13H,3-6,11-12H2,1-2H3/b24-22-.
What are the key properties of N-[5-chloro-3-(2-methoxyethyl)-4-methyl-1,3-benzothiazol-2-ylidene]-5,6,7,8-tetrahydronaphthalene-2-carboxamide?
N-[5-chloro-3-(2-methoxyethyl)-4-methyl-1,3-benzothiazol-2-ylidene]-5,6,7,8-tetrahydronaphthalene-2-carboxamide has a molecular weight of 414.96 g/mol, XLogP of 4.93, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-chloro-3-(2-methoxyethyl)-4-methyl-1,3-benzothiazol-2-ylidene]-5,6,7,8-tetrahydronaphthalene-2-carboxamide is sourced from PubChem (CID 40888404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).