2-(1,3-benzothiazol-2-ylcarbamoyloxy)ethyl N-(1,3-benzothiazol-2-yl)carbamate;hydrochloride

C18H15ClN4O4S2 — CID 54599741

IUPAC2-(1,3-benzothiazol-2-ylcarbamoyloxy)ethyl N-(1,3-benzothiazol-2-yl)carbamate;hydrochloride
SMILESCl.O=C(Nc1nc2ccccc2s1)OCCOC(=O)Nc1nc2ccccc2s1
InChIInChI=1S/C18H14N4O4S2.ClH/c23-17(21-15-19-11-5-1-3-7-13(11)27-15)25-9-10-26-18(24)22-16-20-12-6-2-4-8-14(12)28-16;/h1-8H,9-10H2,(H,19,21,23)(H,20,22,24);1H
InChIKeyACCKUOGZULBNHP-UHFFFAOYSA-N
MW450.93 g/mol
LogP5.12
Rot. Bonds5

About 2-(1,3-benzothiazol-2-ylcarbamoyloxy)ethyl N-(1,3-benzothiazol-2-yl)carbamate;hydrochloride

2-(1,3-benzothiazol-2-ylcarbamoyloxy)ethyl N-(1,3-benzothiazol-2-yl)carbamate;hydrochloride (PubChem CID 54599741) has the molecular formula C18H15ClN4O4S2 and a molecular weight of 450.93 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-ylcarbamoyloxy)ethyl N-(1,3-benzothiazol-2-yl)carbamate;hydrochloride.

Molecular Properties

Compound Name2-(1,3-benzothiazol-2-ylcarbamoyloxy)ethyl N-(1,3-benzothiazol-2-yl)carbamate;hydrochloride
PubChem CID54599741
Molecular FormulaC18H15ClN4O4S2
Molecular Weight450.93 g/mol
Exact Mass450.02
IUPAC Name2-(1,3-benzothiazol-2-ylcarbamoyloxy)ethyl N-(1,3-benzothiazol-2-yl)carbamate;hydrochloride
SMILESCl.O=C(Nc1nc2ccccc2s1)OCCOC(=O)Nc1nc2ccccc2s1
InChIInChI=1S/C18H14N4O4S2.ClH/c23-17(21-15-19-11-5-1-3-7-13(11)27-15)25-9-10-26-18(24)22-16-20-12-6-2-4-8-14(12)28-16;/h1-8H,9-10H2,(H,19,21,23)(H,20,22,24);1H
InChIKeyACCKUOGZULBNHP-UHFFFAOYSA-N
XLogP5.12
TPSA102.44 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.93
LogP ≤ 55.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N,N'-bis(1,3-benzothiazol-2-yl)oxamide
CID 591706
2-amino-N-(1,3-benzothiazol-2-yl)-3-methoxypropanamide
CID 81081342
3-amino-N-(1,3-benzothiazol-2-yl)-3-sulfanylidenepropanamide
CID 43120469
2-[acetyl-[(2-chlorophenyl)methylamino]amino]ethyl N-(1,3-benzothiazol-2-yl)carbamate
CID 87653952
ethyl 3-(1,3-benzothiazol-2-ylamino)-3-oxopropanoate
CID 790147
[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate
CID 2360510
2-(1,3-benzothiazol-2-ylsulfanyl)ethyl N-phenylcarbamate
CID 2731993
N-(1,3-benzothiazol-2-yl)-1,3-benzothiazole-2-carboxamide
CID 86264452
N-(1,3-benzothiazol-2-yl)-2-nitrosoacetamide
CID 91592084
(2S)-2-amino-N-(1,3-benzothiazol-2-yl)-3-methylbutanamide;hydrochloride
CID 119262464
3-(4-aminophenyl)-N-(1,3-benzothiazol-2-yl)propanamide
CID 61037275
1-N,4-N-bis(1,3-benzothiazol-2-yl)cyclohexane-1,4-dicarboxamide
CID 171722456

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-2-ylcarbamoyloxy)ethyl N-(1,3-benzothiazol-2-yl)carbamate;hydrochloride?
The IUPAC name of 2-(1,3-benzothiazol-2-ylcarbamoyloxy)ethyl N-(1,3-benzothiazol-2-yl)carbamate;hydrochloride (CID 54599741) is 2-(1,3-benzothiazol-2-ylcarbamoyloxy)ethyl N-(1,3-benzothiazol-2-yl)carbamate;hydrochloride.
What is the SMILES notation for 2-(1,3-benzothiazol-2-ylcarbamoyloxy)ethyl N-(1,3-benzothiazol-2-yl)carbamate;hydrochloride?
The canonical SMILES for 2-(1,3-benzothiazol-2-ylcarbamoyloxy)ethyl N-(1,3-benzothiazol-2-yl)carbamate;hydrochloride is Cl.O=C(Nc1nc2ccccc2s1)OCCOC(=O)Nc1nc2ccccc2s1.
What is the InChIKey of 2-(1,3-benzothiazol-2-ylcarbamoyloxy)ethyl N-(1,3-benzothiazol-2-yl)carbamate;hydrochloride?
The InChIKey is ACCKUOGZULBNHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N4O4S2.ClH/c23-17(21-15-19-11-5-1-3-7-13(11)27-15)25-9-10-26-18(24)22-16-20-12-6-2-4-8-14(12)28-16;/h1-8H,9-10H2,(H,19,21,23)(H,20,22,24);1H.
What are the key properties of 2-(1,3-benzothiazol-2-ylcarbamoyloxy)ethyl N-(1,3-benzothiazol-2-yl)carbamate;hydrochloride?
2-(1,3-benzothiazol-2-ylcarbamoyloxy)ethyl N-(1,3-benzothiazol-2-yl)carbamate;hydrochloride has a molecular weight of 450.93 g/mol, XLogP of 5.12, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzothiazol-2-ylcarbamoyloxy)ethyl N-(1,3-benzothiazol-2-yl)carbamate;hydrochloride is sourced from PubChem (CID 54599741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).