N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide

C22H21N5O3S2 — CID 24576130

IUPACN-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide
SMILESO=C(CCn1c(=S)[nH]c2ccccc2c1=O)Nc1ccc2nc(N3CCOCC3)sc2c1
InChIInChI=1S/C22H21N5O3S2/c28-19(7-8-27-20(29)15-3-1-2-4-16(15)24-21(27)31)23-14-5-6-17-18(13-14)32-22(25-17)26-9-11-30-12-10-26/h1-6,13H,7-12H2,(H,23,28)(H,24,31)
InChIKeyKBHBQJMFWHGAHM-UHFFFAOYSA-N
MW467.58 g/mol
LogP3.53
Rot. Bonds5

About N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide

N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide (PubChem CID 24576130) has the molecular formula C22H21N5O3S2 and a molecular weight of 467.58 g/mol. Its IUPAC name is N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide.

Molecular Properties

Compound NameN-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide
PubChem CID24576130
Molecular FormulaC22H21N5O3S2
Molecular Weight467.58 g/mol
Exact Mass467.11
IUPAC NameN-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide
SMILESO=C(CCn1c(=S)[nH]c2ccccc2c1=O)Nc1ccc2nc(N3CCOCC3)sc2c1
InChIInChI=1S/C22H21N5O3S2/c28-19(7-8-27-20(29)15-3-1-2-4-16(15)24-21(27)31)23-14-5-6-17-18(13-14)32-22(25-17)26-9-11-30-12-10-26/h1-6,13H,7-12H2,(H,23,28)(H,24,31)
InChIKeyKBHBQJMFWHGAHM-UHFFFAOYSA-N
XLogP3.53
TPSA92.25 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.58
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

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CID 37040872
N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)naphthalene-1-carboxamide
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N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)hexanamide
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N-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide
CID 30291578
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Frequently Asked Questions

What is the IUPAC name of N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide?
The IUPAC name of N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide (CID 24576130) is N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide.
What is the SMILES notation for N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide?
The canonical SMILES for N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide is O=C(CCn1c(=S)[nH]c2ccccc2c1=O)Nc1ccc2nc(N3CCOCC3)sc2c1.
What is the InChIKey of N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide?
The InChIKey is KBHBQJMFWHGAHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O3S2/c28-19(7-8-27-20(29)15-3-1-2-4-16(15)24-21(27)31)23-14-5-6-17-18(13-14)32-22(25-17)26-9-11-30-12-10-26/h1-6,13H,7-12H2,(H,23,28)(H,24,31).
What are the key properties of N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide?
N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide has a molecular weight of 467.58 g/mol, XLogP of 3.53, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide is sourced from PubChem (CID 24576130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).