(2R)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N'-(3-ethyl-4-oxoquinazolin-2-yl)hexanehydrazide

C23H26N6O4S — CID 135887763

IUPAC(2R)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N'-(3-ethyl-4-oxoquinazolin-2-yl)hexanehydrazide
SMILESCCCC[C@@H](/N=C1\NS(=O)(=O)c2ccccc21)C(=O)NNc1nc2ccccc2c(=O)n1CC
InChIInChI=1S/C23H26N6O4S/c1-3-5-12-18(24-20-16-11-7-9-14-19(16)34(32,33)28-20)21(30)26-27-23-25-17-13-8-6-10-15(17)22(31)29(23)4-2/h6-11,13-14,18H,3-5,12H2,1-2H3,(H,24,28)(H,25,27)(H,26,30)/t18-/m1/s1
InChIKeyYNJFORPESDKVGD-GOSISDBHSA-N
MW482.57 g/mol
LogP2.16
Rot. Bonds8

About (2R)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N'-(3-ethyl-4-oxoquinazolin-2-yl)hexanehydrazide

(2R)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N'-(3-ethyl-4-oxoquinazolin-2-yl)hexanehydrazide (PubChem CID 135887763) has the molecular formula C23H26N6O4S and a molecular weight of 482.57 g/mol. Its IUPAC name is (2R)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N'-(3-ethyl-4-oxoquinazolin-2-yl)hexanehydrazide.

Molecular Properties

Compound Name(2R)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N'-(3-ethyl-4-oxoquinazolin-2-yl)hexanehydrazide
PubChem CID135887763
Molecular FormulaC23H26N6O4S
Molecular Weight482.57 g/mol
Exact Mass482.17
IUPAC Name(2R)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N'-(3-ethyl-4-oxoquinazolin-2-yl)hexanehydrazide
SMILESCCCC[C@@H](/N=C1\NS(=O)(=O)c2ccccc21)C(=O)NNc1nc2ccccc2c(=O)n1CC
InChIInChI=1S/C23H26N6O4S/c1-3-5-12-18(24-20-16-11-7-9-14-19(16)34(32,33)28-20)21(30)26-27-23-25-17-13-8-6-10-15(17)22(31)29(23)4-2/h6-11,13-14,18H,3-5,12H2,1-2H3,(H,24,28)(H,25,27)(H,26,30)/t18-/m1/s1
InChIKeyYNJFORPESDKVGD-GOSISDBHSA-N
XLogP2.16
TPSA134.55 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.57
LogP ≤ 52.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-prop-2-ynylhexanamide
CID 135776952
N-(3-aminopropyl)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanamide
CID 137052611
(2R)-N-cyclopropyl-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanamide
CID 135898097
(2R)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[2-(4-fluorophenyl)ethyl]hexanamide
CID 135873707
2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[(2-methylphenyl)methyl]hexanamide
CID 135667539
N-[1-[2-(3-ethyl-4-oxoquinazolin-2-yl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]acetamide
CID 24574726
N-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanamide
CID 135994898
2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-piperidin-3-ylhexanamide;hydrochloride
CID 137140916
N-[(2S)-1-[2-(3-ethyl-4-oxoquinazolin-2-yl)hydrazinyl]-1-oxopropan-2-yl]benzenesulfonamide
CID 55941901
2-(2-chlorophenoxy)-N'-(3-ethyl-4-oxoquinazolin-2-yl)propanehydrazide
CID 55576050
4-butyl-N'-(3-ethyl-4-oxoquinazolin-2-yl)cyclohexane-1-carbohydrazide
CID 17475140
tert-butyl N-[1-[2-(3-ethyl-4-oxoquinazolin-2-yl)hydrazinyl]-1-oxopropan-2-yl]carbamate
CID 55561640

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N'-(3-ethyl-4-oxoquinazolin-2-yl)hexanehydrazide?
The IUPAC name of (2R)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N'-(3-ethyl-4-oxoquinazolin-2-yl)hexanehydrazide (CID 135887763) is (2R)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N'-(3-ethyl-4-oxoquinazolin-2-yl)hexanehydrazide.
What is the SMILES notation for (2R)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N'-(3-ethyl-4-oxoquinazolin-2-yl)hexanehydrazide?
The canonical SMILES for (2R)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N'-(3-ethyl-4-oxoquinazolin-2-yl)hexanehydrazide is CCCC[C@@H](/N=C1\NS(=O)(=O)c2ccccc21)C(=O)NNc1nc2ccccc2c(=O)n1CC.
What is the InChIKey of (2R)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N'-(3-ethyl-4-oxoquinazolin-2-yl)hexanehydrazide?
The InChIKey is YNJFORPESDKVGD-GOSISDBHSA-N. The full InChI is InChI=1S/C23H26N6O4S/c1-3-5-12-18(24-20-16-11-7-9-14-19(16)34(32,33)28-20)21(30)26-27-23-25-17-13-8-6-10-15(17)22(31)29(23)4-2/h6-11,13-14,18H,3-5,12H2,1-2H3,(H,24,28)(H,25,27)(H,26,30)/t18-/m1/s1.
What are the key properties of (2R)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N'-(3-ethyl-4-oxoquinazolin-2-yl)hexanehydrazide?
(2R)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N'-(3-ethyl-4-oxoquinazolin-2-yl)hexanehydrazide has a molecular weight of 482.57 g/mol, XLogP of 2.16, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N'-(3-ethyl-4-oxoquinazolin-2-yl)hexanehydrazide is sourced from PubChem (CID 135887763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).