3-[6-(5-methoxy-3-pyridinyl)-1,3-benzothiazol-2-yl]-1,1-dimethylurea

C16H16N4O2S — CID 118721837

IUPAC3-[6-(5-methoxy-3-pyridinyl)-1,3-benzothiazol-2-yl]-1,1-dimethylurea
SMILESCOc1cncc(-c2ccc3nc(NC(=O)N(C)C)sc3c2)c1
InChIInChI=1S/C16H16N4O2S/c1-20(2)16(21)19-15-18-13-5-4-10(7-14(13)23-15)11-6-12(22-3)9-17-8-11/h4-9H,1-3H3,(H,18,19,21)
InChIKeyNWTMMYFZUWONEI-UHFFFAOYSA-N
MW328.40 g/mol
LogP3.46
Rot. Bonds3

About 3-[6-(5-methoxy-3-pyridinyl)-1,3-benzothiazol-2-yl]-1,1-dimethylurea

3-[6-(5-methoxy-3-pyridinyl)-1,3-benzothiazol-2-yl]-1,1-dimethylurea (PubChem CID 118721837) has the molecular formula C16H16N4O2S and a molecular weight of 328.40 g/mol. Its IUPAC name is 3-[6-(5-methoxy-3-pyridinyl)-1,3-benzothiazol-2-yl]-1,1-dimethylurea.

Molecular Properties

Compound Name3-[6-(5-methoxy-3-pyridinyl)-1,3-benzothiazol-2-yl]-1,1-dimethylurea
PubChem CID118721837
Molecular FormulaC16H16N4O2S
Molecular Weight328.40 g/mol
Exact Mass328.10
IUPAC Name3-[6-(5-methoxy-3-pyridinyl)-1,3-benzothiazol-2-yl]-1,1-dimethylurea
SMILESCOc1cncc(-c2ccc3nc(NC(=O)N(C)C)sc3c2)c1
InChIInChI=1S/C16H16N4O2S/c1-20(2)16(21)19-15-18-13-5-4-10(7-14(13)23-15)11-6-12(22-3)9-17-8-11/h4-9H,1-3H3,(H,18,19,21)
InChIKeyNWTMMYFZUWONEI-UHFFFAOYSA-N
XLogP3.46
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.40
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[6-(5-methoxy-3-pyridinyl)-1,3-benzothiazol-2-yl]-1,1-dimethylurea?
The IUPAC name of 3-[6-(5-methoxy-3-pyridinyl)-1,3-benzothiazol-2-yl]-1,1-dimethylurea (CID 118721837) is 3-[6-(5-methoxy-3-pyridinyl)-1,3-benzothiazol-2-yl]-1,1-dimethylurea.
What is the SMILES notation for 3-[6-(5-methoxy-3-pyridinyl)-1,3-benzothiazol-2-yl]-1,1-dimethylurea?
The canonical SMILES for 3-[6-(5-methoxy-3-pyridinyl)-1,3-benzothiazol-2-yl]-1,1-dimethylurea is COc1cncc(-c2ccc3nc(NC(=O)N(C)C)sc3c2)c1.
What is the InChIKey of 3-[6-(5-methoxy-3-pyridinyl)-1,3-benzothiazol-2-yl]-1,1-dimethylurea?
The InChIKey is NWTMMYFZUWONEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4O2S/c1-20(2)16(21)19-15-18-13-5-4-10(7-14(13)23-15)11-6-12(22-3)9-17-8-11/h4-9H,1-3H3,(H,18,19,21).
What are the key properties of 3-[6-(5-methoxy-3-pyridinyl)-1,3-benzothiazol-2-yl]-1,1-dimethylurea?
3-[6-(5-methoxy-3-pyridinyl)-1,3-benzothiazol-2-yl]-1,1-dimethylurea has a molecular weight of 328.40 g/mol, XLogP of 3.46, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-(5-methoxy-3-pyridinyl)-1,3-benzothiazol-2-yl]-1,1-dimethylurea is sourced from PubChem (CID 118721837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).