(4-methoxy-7-morpholin-4-yl-1,3-benzothiazol-2-yl)urea

C13H16N4O3S — CID 22283121

IUPAC(4-methoxy-7-morpholin-4-yl-1,3-benzothiazol-2-yl)urea
SMILESCOc1ccc(N2CCOCC2)c2sc(NC(N)=O)nc12
InChIInChI=1S/C13H16N4O3S/c1-19-9-3-2-8(17-4-6-20-7-5-17)11-10(9)15-13(21-11)16-12(14)18/h2-3H,4-7H2,1H3,(H3,14,15,16,18)
InChIKeyWSLLTWZNZVTCHN-UHFFFAOYSA-N
MW308.36 g/mol
LogP1.63
Rot. Bonds3

About (4-methoxy-7-morpholin-4-yl-1,3-benzothiazol-2-yl)urea

(4-methoxy-7-morpholin-4-yl-1,3-benzothiazol-2-yl)urea (PubChem CID 22283121) has the molecular formula C13H16N4O3S and a molecular weight of 308.36 g/mol. Its IUPAC name is (4-methoxy-7-morpholin-4-yl-1,3-benzothiazol-2-yl)urea.

Molecular Properties

Compound Name(4-methoxy-7-morpholin-4-yl-1,3-benzothiazol-2-yl)urea
PubChem CID22283121
Molecular FormulaC13H16N4O3S
Molecular Weight308.36 g/mol
Exact Mass308.09
IUPAC Name(4-methoxy-7-morpholin-4-yl-1,3-benzothiazol-2-yl)urea
SMILESCOc1ccc(N2CCOCC2)c2sc(NC(N)=O)nc12
InChIInChI=1S/C13H16N4O3S/c1-19-9-3-2-8(17-4-6-20-7-5-17)11-10(9)15-13(21-11)16-12(14)18/h2-3H,4-7H2,1H3,(H3,14,15,16,18)
InChIKeyWSLLTWZNZVTCHN-UHFFFAOYSA-N
XLogP1.63
TPSA89.71 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.36
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

N-(4-methoxy-7-morpholin-4-yl-1,3-benzothiazol-2-yl)-2-methylpropanamide
CID 22283227
1-(4-methoxy-7-morpholin-4-yl-1,3-benzothiazol-2-yl)-3-(oxan-4-yl)urea
CID 10172866
4-(18F)fluoro-N-(4-methoxy-7-morpholin-4-yl-1,3-benzothiazol-2-yl)piperidine-1-carboxamide
CID 162675230
N-(4-methoxy-7-morpholin-4-yl-1,3-benzothiazol-2-yl)-5-methylthiophene-2-carboxamide
CID 86584913
1-[2-(dimethylamino)ethyl]-3-(4-methoxy-7-morpholin-4-yl-1,3-benzothiazol-2-yl)urea
CID 22283206
4-hydroxy-N-(4-methoxy-7-morpholin-4-yl-1,3-benzothiazol-2-yl)-4-methylpiperidine-1-carboxamide
CID 11618368
(4-hydroxycyclohexyl) N-(4-methoxy-7-morpholin-4-yl-1,3-benzothiazol-2-yl)carbamate
CID 11361800
iodo-[(4-methoxy-7-morpholin-4-yl-1,3-benzothiazol-2-yl)amino]methanol
CID 163815671
methyl 6-[(4-methoxy-7-morpholin-4-yl-1,3-benzothiazol-2-yl)carbamoylamino]hexanoate
CID 175024604
N-(4-methoxy-7-morpholin-4-yl-1,3-benzothiazol-2-yl)-2-methyloctanamide
CID 142252388
2-(methoxymethyl)-N-(4-methoxy-7-morpholin-4-yl-1,3-benzothiazol-2-yl)-3-methylimidazole-4-carboxamide
CID 11553490
4-methoxy-7-morpholin-4-yl-N-pyridin-4-yl-1,3-benzothiazole-2-carboxamide
CID 21137064

Frequently Asked Questions

What is the IUPAC name of (4-methoxy-7-morpholin-4-yl-1,3-benzothiazol-2-yl)urea?
The IUPAC name of (4-methoxy-7-morpholin-4-yl-1,3-benzothiazol-2-yl)urea (CID 22283121) is (4-methoxy-7-morpholin-4-yl-1,3-benzothiazol-2-yl)urea.
What is the SMILES notation for (4-methoxy-7-morpholin-4-yl-1,3-benzothiazol-2-yl)urea?
The canonical SMILES for (4-methoxy-7-morpholin-4-yl-1,3-benzothiazol-2-yl)urea is COc1ccc(N2CCOCC2)c2sc(NC(N)=O)nc12.
What is the InChIKey of (4-methoxy-7-morpholin-4-yl-1,3-benzothiazol-2-yl)urea?
The InChIKey is WSLLTWZNZVTCHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O3S/c1-19-9-3-2-8(17-4-6-20-7-5-17)11-10(9)15-13(21-11)16-12(14)18/h2-3H,4-7H2,1H3,(H3,14,15,16,18).
What are the key properties of (4-methoxy-7-morpholin-4-yl-1,3-benzothiazol-2-yl)urea?
(4-methoxy-7-morpholin-4-yl-1,3-benzothiazol-2-yl)urea has a molecular weight of 308.36 g/mol, XLogP of 1.63, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxy-7-morpholin-4-yl-1,3-benzothiazol-2-yl)urea is sourced from PubChem (CID 22283121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).