N-[2-butylimino-3-[(4-chlorophenyl)methyl]-5-octoxy-1,3-benzothiazol-6-yl]acetamide

C28H38ClN3O2S — CID 21022266

IUPACN-[2-butylimino-3-[(4-chlorophenyl)methyl]-5-octoxy-1,3-benzothiazol-6-yl]acetamide
SMILESCCCCCCCCOc1cc2c(cc1NC(C)=O)s/c(=N\CCCC)n2Cc1ccc(Cl)cc1
InChIInChI=1S/C28H38ClN3O2S/c1-4-6-8-9-10-11-17-34-26-19-25-27(18-24(26)31-21(3)33)35-28(30-16-7-5-2)32(25)20-22-12-14-23(29)15-13-22/h12-15,18-19H,4-11,16-17,20H2,1-3H3,(H,31,33)/b30-28-
InChIKeyZRASXBVLJURROU-HYOGKJQXSA-N
MW516.15 g/mol
LogP7.80
Rot. Bonds14

About N-[2-butylimino-3-[(4-chlorophenyl)methyl]-5-octoxy-1,3-benzothiazol-6-yl]acetamide

N-[2-butylimino-3-[(4-chlorophenyl)methyl]-5-octoxy-1,3-benzothiazol-6-yl]acetamide (PubChem CID 21022266) has the molecular formula C28H38ClN3O2S and a molecular weight of 516.15 g/mol. Its IUPAC name is N-[2-butylimino-3-[(4-chlorophenyl)methyl]-5-octoxy-1,3-benzothiazol-6-yl]acetamide.

Molecular Properties

Compound NameN-[2-butylimino-3-[(4-chlorophenyl)methyl]-5-octoxy-1,3-benzothiazol-6-yl]acetamide
PubChem CID21022266
Molecular FormulaC28H38ClN3O2S
Molecular Weight516.15 g/mol
Exact Mass515.24
IUPAC NameN-[2-butylimino-3-[(4-chlorophenyl)methyl]-5-octoxy-1,3-benzothiazol-6-yl]acetamide
SMILESCCCCCCCCOc1cc2c(cc1NC(C)=O)s/c(=N\CCCC)n2Cc1ccc(Cl)cc1
InChIInChI=1S/C28H38ClN3O2S/c1-4-6-8-9-10-11-17-34-26-19-25-27(18-24(26)31-21(3)33)35-28(30-16-7-5-2)32(25)20-22-12-14-23(29)15-13-22/h12-15,18-19H,4-11,16-17,20H2,1-3H3,(H,31,33)/b30-28-
InChIKeyZRASXBVLJURROU-HYOGKJQXSA-N
XLogP7.80
TPSA55.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.15
LogP ≤ 57.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(3-butyl-2-butylimino-5-octoxy-1,3-benzothiazol-6-yl)acetamide
CID 10456287
ethyl (NZ)-N-[6-acetamido-3-benzyl-5-(3,5,5-trimethylhexoxy)-1,3-benzothiazol-2-ylidene]carbamate
CID 23327144
N-[3-benzyl-2-phenylimino-5-(3,5,5-trimethylhexoxy)-1,3-benzothiazol-6-yl]acetamide
CID 21022268
N-[6-acetamido-3-benzyl-5-(3,5,5-trimethylhexoxy)-1,3-benzothiazol-2-ylidene]-4-methylbenzamide
CID 10460384
2-(4-chlorophenoxy)-N-(3-ethyl-5,6-dimethoxy-1,3-benzothiazol-2-ylidene)acetamide
CID 40508911
N-(2,5-diheptoxy-4-iodophenyl)acetamide
CID 139913826
1-(4-chloro-2-tetradecoxyphenyl)-3-[4-[(4-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]urea
CID 57145663
N,N'-bis(6-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)decanediamide
CID 4289489
N-[6-acetamido-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-2-(4-chlorophenoxy)acetamide
CID 3562327
2-(4-chlorophenyl)-N-[(Z)-(2-heptoxyphenyl)methylideneamino]acetamide
CID 110515792
methyl 2-(4-chlorobenzoyl)imino-3-ethyl-1,3-benzothiazole-6-carboxylate
CID 4131727
4-chloro-2-hexadecoxyphenol
CID 19014164

Frequently Asked Questions

What is the IUPAC name of N-[2-butylimino-3-[(4-chlorophenyl)methyl]-5-octoxy-1,3-benzothiazol-6-yl]acetamide?
The IUPAC name of N-[2-butylimino-3-[(4-chlorophenyl)methyl]-5-octoxy-1,3-benzothiazol-6-yl]acetamide (CID 21022266) is N-[2-butylimino-3-[(4-chlorophenyl)methyl]-5-octoxy-1,3-benzothiazol-6-yl]acetamide.
What is the SMILES notation for N-[2-butylimino-3-[(4-chlorophenyl)methyl]-5-octoxy-1,3-benzothiazol-6-yl]acetamide?
The canonical SMILES for N-[2-butylimino-3-[(4-chlorophenyl)methyl]-5-octoxy-1,3-benzothiazol-6-yl]acetamide is CCCCCCCCOc1cc2c(cc1NC(C)=O)s/c(=N\CCCC)n2Cc1ccc(Cl)cc1.
What is the InChIKey of N-[2-butylimino-3-[(4-chlorophenyl)methyl]-5-octoxy-1,3-benzothiazol-6-yl]acetamide?
The InChIKey is ZRASXBVLJURROU-HYOGKJQXSA-N. The full InChI is InChI=1S/C28H38ClN3O2S/c1-4-6-8-9-10-11-17-34-26-19-25-27(18-24(26)31-21(3)33)35-28(30-16-7-5-2)32(25)20-22-12-14-23(29)15-13-22/h12-15,18-19H,4-11,16-17,20H2,1-3H3,(H,31,33)/b30-28-.
What are the key properties of N-[2-butylimino-3-[(4-chlorophenyl)methyl]-5-octoxy-1,3-benzothiazol-6-yl]acetamide?
N-[2-butylimino-3-[(4-chlorophenyl)methyl]-5-octoxy-1,3-benzothiazol-6-yl]acetamide has a molecular weight of 516.15 g/mol, XLogP of 7.80, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-butylimino-3-[(4-chlorophenyl)methyl]-5-octoxy-1,3-benzothiazol-6-yl]acetamide is sourced from PubChem (CID 21022266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).