1-(6-methoxy-1,3-benzothiazol-2-yl)-3-(methoxymethyl)urea

C11H13N3O3S — CID 110676070

IUPAC1-(6-methoxy-1,3-benzothiazol-2-yl)-3-(methoxymethyl)urea
SMILESCOCNC(=O)Nc1nc2ccc(OC)cc2s1
InChIInChI=1S/C11H13N3O3S/c1-16-6-12-10(15)14-11-13-8-4-3-7(17-2)5-9(8)18-11/h3-5H,6H2,1-2H3,(H2,12,13,14,15)
InChIKeyZOQDLSYHTVFFCS-UHFFFAOYSA-N
MW267.31 g/mol
LogP2.03
Rot. Bonds4

About 1-(6-methoxy-1,3-benzothiazol-2-yl)-3-(methoxymethyl)urea

1-(6-methoxy-1,3-benzothiazol-2-yl)-3-(methoxymethyl)urea (PubChem CID 110676070) has the molecular formula C11H13N3O3S and a molecular weight of 267.31 g/mol. Its IUPAC name is 1-(6-methoxy-1,3-benzothiazol-2-yl)-3-(methoxymethyl)urea.

Molecular Properties

Compound Name1-(6-methoxy-1,3-benzothiazol-2-yl)-3-(methoxymethyl)urea
PubChem CID110676070
Molecular FormulaC11H13N3O3S
Molecular Weight267.31 g/mol
Exact Mass267.07
IUPAC Name1-(6-methoxy-1,3-benzothiazol-2-yl)-3-(methoxymethyl)urea
SMILESCOCNC(=O)Nc1nc2ccc(OC)cc2s1
InChIInChI=1S/C11H13N3O3S/c1-16-6-12-10(15)14-11-13-8-4-3-7(17-2)5-9(8)18-11/h3-5H,6H2,1-2H3,(H2,12,13,14,15)
InChIKeyZOQDLSYHTVFFCS-UHFFFAOYSA-N
XLogP2.03
TPSA72.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.31
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

N-(6-methoxy-1,3-benzothiazol-2-yl)propanamide
CID 718596
4-methoxy-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide
CID 584682
1-(6-methoxy-1,3-benzothiazol-2-yl)-3-thiophen-2-ylurea
CID 20885064
2-chloro-N-[(6-methoxy-1,3-benzothiazol-2-yl)carbamoyl]propanamide
CID 43328820
2-bromo-N-(6-methoxy-1,3-benzothiazol-2-yl)-2-methylpropanamide
CID 17244835
N-(6-methoxy-1,3-benzothiazol-2-yl)cyclopropanecarboxamide
CID 863482
2-ethoxy-N-(6-methoxy-1,3-benzothiazol-2-yl)acetamide
CID 2163146
1-ethyl-3-(6-methoxy-1,3-benzothiazol-2-yl)-1-methylurea
CID 115603712
N-(6-methoxy-1,3-benzothiazol-2-yl)-2-sulfanylpropanamide
CID 107020679
N-(6-methoxy-1,3-benzothiazol-2-yl)-4-(4-methoxyphenyl)benzamide
CID 3515602
N-(6-methoxy-1,3-benzothiazol-2-yl)-4-[2-(4-methoxyphenyl)ethyl]benzamide
CID 91335241
3-amino-N-(6-methoxy-1,3-benzothiazol-2-yl)butanamide
CID 54924268

Frequently Asked Questions

What is the IUPAC name of 1-(6-methoxy-1,3-benzothiazol-2-yl)-3-(methoxymethyl)urea?
The IUPAC name of 1-(6-methoxy-1,3-benzothiazol-2-yl)-3-(methoxymethyl)urea (CID 110676070) is 1-(6-methoxy-1,3-benzothiazol-2-yl)-3-(methoxymethyl)urea.
What is the SMILES notation for 1-(6-methoxy-1,3-benzothiazol-2-yl)-3-(methoxymethyl)urea?
The canonical SMILES for 1-(6-methoxy-1,3-benzothiazol-2-yl)-3-(methoxymethyl)urea is COCNC(=O)Nc1nc2ccc(OC)cc2s1.
What is the InChIKey of 1-(6-methoxy-1,3-benzothiazol-2-yl)-3-(methoxymethyl)urea?
The InChIKey is ZOQDLSYHTVFFCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O3S/c1-16-6-12-10(15)14-11-13-8-4-3-7(17-2)5-9(8)18-11/h3-5H,6H2,1-2H3,(H2,12,13,14,15).
What are the key properties of 1-(6-methoxy-1,3-benzothiazol-2-yl)-3-(methoxymethyl)urea?
1-(6-methoxy-1,3-benzothiazol-2-yl)-3-(methoxymethyl)urea has a molecular weight of 267.31 g/mol, XLogP of 2.03, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-methoxy-1,3-benzothiazol-2-yl)-3-(methoxymethyl)urea is sourced from PubChem (CID 110676070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).