2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)propanamide

C21H21N5O4S2 — CID 135706158

IUPAC2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)propanamide
SMILESCC(/N=C1\NS(=O)(=O)c2ccccc21)C(=O)Nc1ccc2nc(N3CCOCC3)sc2c1
InChIInChI=1S/C21H21N5O4S2/c1-13(22-19-15-4-2-3-5-18(15)32(28,29)25-19)20(27)23-14-6-7-16-17(12-14)31-21(24-16)26-8-10-30-11-9-26/h2-7,12-13H,8-11H2,1H3,(H,22,25)(H,23,27)
InChIKeyBQIDHSSTJFRSFG-UHFFFAOYSA-N
MW471.56 g/mol
LogP2.20
Rot. Bonds4

About 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)propanamide

2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)propanamide (PubChem CID 135706158) has the molecular formula C21H21N5O4S2 and a molecular weight of 471.56 g/mol. Its IUPAC name is 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)propanamide.

Molecular Properties

Compound Name2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)propanamide
PubChem CID135706158
Molecular FormulaC21H21N5O4S2
Molecular Weight471.56 g/mol
Exact Mass471.10
IUPAC Name2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)propanamide
SMILESCC(/N=C1\NS(=O)(=O)c2ccccc21)C(=O)Nc1ccc2nc(N3CCOCC3)sc2c1
InChIInChI=1S/C21H21N5O4S2/c1-13(22-19-15-4-2-3-5-18(15)32(28,29)25-19)20(27)23-14-6-7-16-17(12-14)31-21(24-16)26-8-10-30-11-9-26/h2-7,12-13H,8-11H2,1H3,(H,22,25)(H,23,27)
InChIKeyBQIDHSSTJFRSFG-UHFFFAOYSA-N
XLogP2.20
TPSA112.99 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.56
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-(carbamoylamino)-3-methyl-N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)butanamide
CID 34186868
(2S)-N-(2,3-dihydro-1H-inden-5-yl)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanamide
CID 135659947
benzyl N-[3-methyl-1-[(2-morpholin-4-yl-1,3-benzothiazol-6-yl)amino]-1-oxobutan-2-yl]carbamate
CID 167839353
2-(3-chlorophenoxy)-N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)propanamide
CID 42917725
trans-(1R,2R)-2-methyl-N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)cyclopropane-1-carboxamide
CID 37040801
N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)naphthalene-1-carboxamide
CID 9405180
1-amino-N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)cyclopropane-1-carboxamide
CID 119833426
(2R)-2-amino-N-(2-pyrrolidin-1-yl-1,3-benzothiazol-6-yl)propanamide
CID 119839191
2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[3-(ethylaminomethyl)phenyl]propanamide;hydrochloride
CID 137140966
N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)hexanamide
CID 43027638
N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)hexa-2,4-dienamide
CID 74551313
4-amino-3-methoxy-N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)butanamide
CID 120594765

Frequently Asked Questions

What is the IUPAC name of 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)propanamide?
The IUPAC name of 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)propanamide (CID 135706158) is 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)propanamide.
What is the SMILES notation for 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)propanamide?
The canonical SMILES for 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)propanamide is CC(/N=C1\NS(=O)(=O)c2ccccc21)C(=O)Nc1ccc2nc(N3CCOCC3)sc2c1.
What is the InChIKey of 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)propanamide?
The InChIKey is BQIDHSSTJFRSFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O4S2/c1-13(22-19-15-4-2-3-5-18(15)32(28,29)25-19)20(27)23-14-6-7-16-17(12-14)31-21(24-16)26-8-10-30-11-9-26/h2-7,12-13H,8-11H2,1H3,(H,22,25)(H,23,27).
What are the key properties of 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)propanamide?
2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)propanamide has a molecular weight of 471.56 g/mol, XLogP of 2.20, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)propanamide is sourced from PubChem (CID 135706158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).