2-methoxyethyl N-[3-[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanoylamino]phenyl]carbamate

C23H28N4O6S — CID 135994884

IUPAC2-methoxyethyl N-[3-[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanoylamino]phenyl]carbamate
SMILESCCCCC(/N=C1\NS(=O)(=O)c2ccccc21)C(=O)Nc1cccc(NC(=O)OCCOC)c1
InChIInChI=1S/C23H28N4O6S/c1-3-4-11-19(26-21-18-10-5-6-12-20(18)34(30,31)27-21)22(28)24-16-8-7-9-17(15-16)25-23(29)33-14-13-32-2/h5-10,12,15,19H,3-4,11,13-14H2,1-2H3,(H,24,28)(H,25,29)(H,26,27)
InChIKeyKUTITUJESWZDSG-UHFFFAOYSA-N
MW488.57 g/mol
LogP3.12
Rot. Bonds10

About 2-methoxyethyl N-[3-[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanoylamino]phenyl]carbamate

2-methoxyethyl N-[3-[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanoylamino]phenyl]carbamate (PubChem CID 135994884) has the molecular formula C23H28N4O6S and a molecular weight of 488.57 g/mol. Its IUPAC name is 2-methoxyethyl N-[3-[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanoylamino]phenyl]carbamate.

Molecular Properties

Compound Name2-methoxyethyl N-[3-[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanoylamino]phenyl]carbamate
PubChem CID135994884
Molecular FormulaC23H28N4O6S
Molecular Weight488.57 g/mol
Exact Mass488.17
IUPAC Name2-methoxyethyl N-[3-[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanoylamino]phenyl]carbamate
SMILESCCCCC(/N=C1\NS(=O)(=O)c2ccccc21)C(=O)Nc1cccc(NC(=O)OCCOC)c1
InChIInChI=1S/C23H28N4O6S/c1-3-4-11-19(26-21-18-10-5-6-12-20(18)34(30,31)27-21)22(28)24-16-8-7-9-17(15-16)25-23(29)33-14-13-32-2/h5-10,12,15,19H,3-4,11,13-14H2,1-2H3,(H,24,28)(H,25,29)(H,26,27)
InChIKeyKUTITUJESWZDSG-UHFFFAOYSA-N
XLogP3.12
TPSA135.19 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.57
LogP ≤ 53.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 2-methoxyethyl N-[3-[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanoylamino]phenyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-N-(3,4-difluorophenyl)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanamide
CID 135877124
N-(2,3-dihydro-1H-inden-5-yl)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanamide
CID 135767246
N-(3-aminopropyl)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanamide
CID 137052611
N-(3-aminopropyl)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanamide;hydrochloride
CID 137052610
(2R)-N-cyclopropyl-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanamide
CID 135898097
2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-prop-2-ynylhexanamide
CID 135776952
(2R)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[2-(4-fluorophenyl)ethyl]hexanamide
CID 135873707
(2R)-2-[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanoylamino]propanoic acid
CID 136942129
2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[3-methoxy-4-(2-oxopyrrolidin-1-yl)phenyl]hexanamide
CID 135881289
2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[(2-methylphenyl)methyl]hexanamide
CID 135667539
N-[2-(3,4-diethoxyphenyl)ethyl]-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanamide
CID 135894175
(2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[(2R)-3-hydroxy-2-phenylpropyl]hexanamide
CID 136692957

Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl N-[3-[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanoylamino]phenyl]carbamate?
The IUPAC name of 2-methoxyethyl N-[3-[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanoylamino]phenyl]carbamate (CID 135994884) is 2-methoxyethyl N-[3-[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanoylamino]phenyl]carbamate.
What is the SMILES notation for 2-methoxyethyl N-[3-[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanoylamino]phenyl]carbamate?
The canonical SMILES for 2-methoxyethyl N-[3-[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanoylamino]phenyl]carbamate is CCCCC(/N=C1\NS(=O)(=O)c2ccccc21)C(=O)Nc1cccc(NC(=O)OCCOC)c1.
What is the InChIKey of 2-methoxyethyl N-[3-[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanoylamino]phenyl]carbamate?
The InChIKey is KUTITUJESWZDSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O6S/c1-3-4-11-19(26-21-18-10-5-6-12-20(18)34(30,31)27-21)22(28)24-16-8-7-9-17(15-16)25-23(29)33-14-13-32-2/h5-10,12,15,19H,3-4,11,13-14H2,1-2H3,(H,24,28)(H,25,29)(H,26,27).
What are the key properties of 2-methoxyethyl N-[3-[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanoylamino]phenyl]carbamate?
2-methoxyethyl N-[3-[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanoylamino]phenyl]carbamate has a molecular weight of 488.57 g/mol, XLogP of 3.12, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxyethyl N-[3-[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanoylamino]phenyl]carbamate is sourced from PubChem (CID 135994884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).