2-[acetyl-[(2-chlorophenyl)methylamino]amino]ethyl N-(1,3-benzothiazol-2-yl)carbamate

C19H19ClN4O3S — CID 87653952

IUPAC2-[acetyl-[(2-chlorophenyl)methylamino]amino]ethyl N-(1,3-benzothiazol-2-yl)carbamate
SMILESCC(=O)N(CCOC(=O)Nc1nc2ccccc2s1)NCc1ccccc1Cl
InChIInChI=1S/C19H19ClN4O3S/c1-13(25)24(21-12-14-6-2-3-7-15(14)20)10-11-27-19(26)23-18-22-16-8-4-5-9-17(16)28-18/h2-9,21H,10-12H2,1H3,(H,22,23,26)
InChIKeyBIIXPIZRUTZUJH-UHFFFAOYSA-N
MW418.91 g/mol
LogP4.05
Rot. Bonds7

About 2-[acetyl-[(2-chlorophenyl)methylamino]amino]ethyl N-(1,3-benzothiazol-2-yl)carbamate

2-[acetyl-[(2-chlorophenyl)methylamino]amino]ethyl N-(1,3-benzothiazol-2-yl)carbamate (PubChem CID 87653952) has the molecular formula C19H19ClN4O3S and a molecular weight of 418.91 g/mol. Its IUPAC name is 2-[acetyl-[(2-chlorophenyl)methylamino]amino]ethyl N-(1,3-benzothiazol-2-yl)carbamate.

Molecular Properties

Compound Name2-[acetyl-[(2-chlorophenyl)methylamino]amino]ethyl N-(1,3-benzothiazol-2-yl)carbamate
PubChem CID87653952
Molecular FormulaC19H19ClN4O3S
Molecular Weight418.91 g/mol
Exact Mass418.09
IUPAC Name2-[acetyl-[(2-chlorophenyl)methylamino]amino]ethyl N-(1,3-benzothiazol-2-yl)carbamate
SMILESCC(=O)N(CCOC(=O)Nc1nc2ccccc2s1)NCc1ccccc1Cl
InChIInChI=1S/C19H19ClN4O3S/c1-13(25)24(21-12-14-6-2-3-7-15(14)20)10-11-27-19(26)23-18-22-16-8-4-5-9-17(16)28-18/h2-9,21H,10-12H2,1H3,(H,22,23,26)
InChIKeyBIIXPIZRUTZUJH-UHFFFAOYSA-N
XLogP4.05
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.91
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(1,3-benzothiazol-2-ylcarbamoyloxy)ethyl N-(1,3-benzothiazol-2-yl)carbamate;hydrochloride
CID 54599741
1-(1,3-benzothiazol-2-yl)-3-[(2-chlorophenyl)methyl]urea
CID 41328118
2-[3-(2-chlorophenyl)propanoyl-methylamino]ethyl N-(5,6-dichloro-1,3-benzothiazol-2-yl)carbamate
CID 147480283
2-[3-(2-chlorophenyl)propanoyl-methylamino]ethyl N-(6-carbamoyl-1,3-benzothiazol-2-yl)carbamate
CID 162044498
(2S)-2-(1,3-benzothiazol-2-ylamino)-N'-[2-(2-chlorophenyl)acetyl]propanehydrazide
CID 40812478
N,N'-bis(1,3-benzothiazol-2-yl)oxamide
CID 591706
2-amino-N-(1,3-benzothiazol-2-yl)-3-methoxypropanamide
CID 81081342
N-(1,3-benzothiazol-2-yl)-4-[2-(2-chlorophenoxy)ethyl]piperazine-1-carboxamide
CID 30299059
ethyl 3-(1,3-benzothiazol-2-ylamino)-3-oxopropanoate
CID 790147
N-(1,3-benzothiazol-2-yl)-1-(2-chlorophenyl)methanesulfonamide
CID 17257540
[2-(1,3-benzothiazol-2-ylamino)-2-oxo-1-phenylethyl] acetate
CID 2933835
2-amino-N-(1,3-benzothiazol-2-yl)-2-methylpentanamide
CID 60846825

Frequently Asked Questions

What is the IUPAC name of 2-[acetyl-[(2-chlorophenyl)methylamino]amino]ethyl N-(1,3-benzothiazol-2-yl)carbamate?
The IUPAC name of 2-[acetyl-[(2-chlorophenyl)methylamino]amino]ethyl N-(1,3-benzothiazol-2-yl)carbamate (CID 87653952) is 2-[acetyl-[(2-chlorophenyl)methylamino]amino]ethyl N-(1,3-benzothiazol-2-yl)carbamate.
What is the SMILES notation for 2-[acetyl-[(2-chlorophenyl)methylamino]amino]ethyl N-(1,3-benzothiazol-2-yl)carbamate?
The canonical SMILES for 2-[acetyl-[(2-chlorophenyl)methylamino]amino]ethyl N-(1,3-benzothiazol-2-yl)carbamate is CC(=O)N(CCOC(=O)Nc1nc2ccccc2s1)NCc1ccccc1Cl.
What is the InChIKey of 2-[acetyl-[(2-chlorophenyl)methylamino]amino]ethyl N-(1,3-benzothiazol-2-yl)carbamate?
The InChIKey is BIIXPIZRUTZUJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClN4O3S/c1-13(25)24(21-12-14-6-2-3-7-15(14)20)10-11-27-19(26)23-18-22-16-8-4-5-9-17(16)28-18/h2-9,21H,10-12H2,1H3,(H,22,23,26).
What are the key properties of 2-[acetyl-[(2-chlorophenyl)methylamino]amino]ethyl N-(1,3-benzothiazol-2-yl)carbamate?
2-[acetyl-[(2-chlorophenyl)methylamino]amino]ethyl N-(1,3-benzothiazol-2-yl)carbamate has a molecular weight of 418.91 g/mol, XLogP of 4.05, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[acetyl-[(2-chlorophenyl)methylamino]amino]ethyl N-(1,3-benzothiazol-2-yl)carbamate is sourced from PubChem (CID 87653952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).