2,2-dichloro-N-(6-ethoxy-1,3-benzothiazol-2-yl)-1-methylcyclopropane-1-carboxamide

C14H14Cl2N2O2S — CID 46665582

IUPAC2,2-dichloro-N-(6-ethoxy-1,3-benzothiazol-2-yl)-1-methylcyclopropane-1-carboxamide
SMILESCCOc1ccc2nc(NC(=O)C3(C)CC3(Cl)Cl)sc2c1
InChIInChI=1S/C14H14Cl2N2O2S/c1-3-20-8-4-5-9-10(6-8)21-12(17-9)18-11(19)13(2)7-14(13,15)16/h4-6H,3,7H2,1-2H3,(H,17,18,19)
InChIKeyLMDAXLOHFIQVLK-UHFFFAOYSA-N
MW345.25 g/mol
LogP4.22
Rot. Bonds4

About 2,2-dichloro-N-(6-ethoxy-1,3-benzothiazol-2-yl)-1-methylcyclopropane-1-carboxamide

2,2-dichloro-N-(6-ethoxy-1,3-benzothiazol-2-yl)-1-methylcyclopropane-1-carboxamide (PubChem CID 46665582) has the molecular formula C14H14Cl2N2O2S and a molecular weight of 345.25 g/mol. Its IUPAC name is 2,2-dichloro-N-(6-ethoxy-1,3-benzothiazol-2-yl)-1-methylcyclopropane-1-carboxamide.

Molecular Properties

Compound Name2,2-dichloro-N-(6-ethoxy-1,3-benzothiazol-2-yl)-1-methylcyclopropane-1-carboxamide
PubChem CID46665582
Molecular FormulaC14H14Cl2N2O2S
Molecular Weight345.25 g/mol
Exact Mass344.02
IUPAC Name2,2-dichloro-N-(6-ethoxy-1,3-benzothiazol-2-yl)-1-methylcyclopropane-1-carboxamide
SMILESCCOc1ccc2nc(NC(=O)C3(C)CC3(Cl)Cl)sc2c1
InChIInChI=1S/C14H14Cl2N2O2S/c1-3-20-8-4-5-9-10(6-8)21-12(17-9)18-11(19)13(2)7-14(13,15)16/h4-6H,3,7H2,1-2H3,(H,17,18,19)
InChIKeyLMDAXLOHFIQVLK-UHFFFAOYSA-N
XLogP4.22
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.25
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(6-ethoxy-1,3-benzothiazol-2-yl)-1-phenylcyclopropane-1-carboxamide
CID 2528625
1-cyano-N-(6-ethoxy-1,3-benzothiazol-2-yl)cyclohexane-1-carboxamide
CID 60581755
N-(6-ethoxy-1,3-benzothiazol-2-yl)-1-phenylcyclopentane-1-carboxamide
CID 25239419
2-bromo-N-(6-ethoxy-1,3-benzothiazol-2-yl)acetamide
CID 54409195
N-(6-ethoxy-1,3-benzothiazol-2-yl)-3-methylpiperidine-3-carboxamide;hydrochloride
CID 119943598
trans-(1S,2S)-N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-methylcyclopropane-1-carboxamide
CID 8883363
3-(6-ethoxy-1,3-benzothiazol-2-yl)-1,1-diethylurea
CID 3926238
3-chloro-N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-methylpropanamide
CID 62729387
1-(4-chlorophenyl)-3-(6-ethoxy-1,3-benzothiazol-2-yl)urea
CID 930081
N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-hydroxycyclopentane-1-carboxamide
CID 110014465
butyl N-(6-ethoxy-1,3-benzothiazol-2-yl)carbamate
CID 108747722
N-(6-ethoxy-1,3-benzothiazol-2-yl)-3,5-dimethylbenzamide
CID 2834320

Frequently Asked Questions

What is the IUPAC name of 2,2-dichloro-N-(6-ethoxy-1,3-benzothiazol-2-yl)-1-methylcyclopropane-1-carboxamide?
The IUPAC name of 2,2-dichloro-N-(6-ethoxy-1,3-benzothiazol-2-yl)-1-methylcyclopropane-1-carboxamide (CID 46665582) is 2,2-dichloro-N-(6-ethoxy-1,3-benzothiazol-2-yl)-1-methylcyclopropane-1-carboxamide.
What is the SMILES notation for 2,2-dichloro-N-(6-ethoxy-1,3-benzothiazol-2-yl)-1-methylcyclopropane-1-carboxamide?
The canonical SMILES for 2,2-dichloro-N-(6-ethoxy-1,3-benzothiazol-2-yl)-1-methylcyclopropane-1-carboxamide is CCOc1ccc2nc(NC(=O)C3(C)CC3(Cl)Cl)sc2c1.
What is the InChIKey of 2,2-dichloro-N-(6-ethoxy-1,3-benzothiazol-2-yl)-1-methylcyclopropane-1-carboxamide?
The InChIKey is LMDAXLOHFIQVLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14Cl2N2O2S/c1-3-20-8-4-5-9-10(6-8)21-12(17-9)18-11(19)13(2)7-14(13,15)16/h4-6H,3,7H2,1-2H3,(H,17,18,19).
What are the key properties of 2,2-dichloro-N-(6-ethoxy-1,3-benzothiazol-2-yl)-1-methylcyclopropane-1-carboxamide?
2,2-dichloro-N-(6-ethoxy-1,3-benzothiazol-2-yl)-1-methylcyclopropane-1-carboxamide has a molecular weight of 345.25 g/mol, XLogP of 4.22, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dichloro-N-(6-ethoxy-1,3-benzothiazol-2-yl)-1-methylcyclopropane-1-carboxamide is sourced from PubChem (CID 46665582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).