1-[6-(3,4-dimethoxyphenyl)-1,3-benzothiazol-2-yl]-3-ethylurea

C18H19N3O3S — CID 71746161

IUPAC1-[6-(3,4-dimethoxyphenyl)-1,3-benzothiazol-2-yl]-3-ethylurea
SMILESCCNC(=O)Nc1nc2ccc(-c3ccc(OC)c(OC)c3)cc2s1
InChIInChI=1S/C18H19N3O3S/c1-4-19-17(22)21-18-20-13-7-5-12(10-16(13)25-18)11-6-8-14(23-2)15(9-11)24-3/h5-10H,4H2,1-3H3,(H2,19,20,21,22)
InChIKeyREAZECNIELBIEL-UHFFFAOYSA-N
MW357.44 g/mol
LogP4.12
Rot. Bonds5

About 1-[6-(3,4-dimethoxyphenyl)-1,3-benzothiazol-2-yl]-3-ethylurea

1-[6-(3,4-dimethoxyphenyl)-1,3-benzothiazol-2-yl]-3-ethylurea (PubChem CID 71746161) has the molecular formula C18H19N3O3S and a molecular weight of 357.44 g/mol. Its IUPAC name is 1-[6-(3,4-dimethoxyphenyl)-1,3-benzothiazol-2-yl]-3-ethylurea.

Molecular Properties

Compound Name1-[6-(3,4-dimethoxyphenyl)-1,3-benzothiazol-2-yl]-3-ethylurea
PubChem CID71746161
Molecular FormulaC18H19N3O3S
Molecular Weight357.44 g/mol
Exact Mass357.11
IUPAC Name1-[6-(3,4-dimethoxyphenyl)-1,3-benzothiazol-2-yl]-3-ethylurea
SMILESCCNC(=O)Nc1nc2ccc(-c3ccc(OC)c(OC)c3)cc2s1
InChIInChI=1S/C18H19N3O3S/c1-4-19-17(22)21-18-20-13-7-5-12(10-16(13)25-18)11-6-8-14(23-2)15(9-11)24-3/h5-10H,4H2,1-3H3,(H2,19,20,21,22)
InChIKeyREAZECNIELBIEL-UHFFFAOYSA-N
XLogP4.12
TPSA72.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.44
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-ethyl-3-(6-phenyl-1,3-benzothiazol-2-yl)urea
CID 71655663
1-ethyl-3-[5-(2-methoxy-1,3-thiazol-5-yl)-1,3-benzothiazol-2-yl]urea
CID 42633662
N-[6-(6-ethyl-5-methoxy-3-pyridinyl)-1,3-benzothiazol-2-yl]acetamide
CID 118721835
2-(3,4-dimethoxyphenyl)-N-(6-ethyl-1,3-benzothiazol-2-yl)acetamide
CID 8873943
1-(6-amino-4-methoxy-1,3-benzothiazol-2-yl)-3-ethylurea
CID 43551282
1-(6-methoxy-1,3-benzothiazol-2-yl)-3-(methoxymethyl)urea
CID 110676070
1-benzyl-3-(5,6-dimethoxy-1,3-benzothiazol-2-yl)urea
CID 121081082
2-(3,4-dimethoxyphenyl)-4-methyl-N-(6-methyl-1,3-benzothiazol-2-yl)-1,3-thiazole-5-carboxamide
CID 26691272
1-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-3-ethylurea
CID 121082763
N-[2-[(3,4-dimethoxybenzoyl)amino]-1,3-benzothiazol-6-yl]-3,4-dimethoxybenzamide
CID 17273906
methyl 2-[(3,4-dimethoxybenzoyl)amino]-1,3-benzothiazole-6-carboxylate
CID 4250162
2-(3,4-dimethoxyphenyl)-N-(6-iodo-1,3-benzothiazol-2-yl)acetamide
CID 74223661

Frequently Asked Questions

What is the IUPAC name of 1-[6-(3,4-dimethoxyphenyl)-1,3-benzothiazol-2-yl]-3-ethylurea?
The IUPAC name of 1-[6-(3,4-dimethoxyphenyl)-1,3-benzothiazol-2-yl]-3-ethylurea (CID 71746161) is 1-[6-(3,4-dimethoxyphenyl)-1,3-benzothiazol-2-yl]-3-ethylurea.
What is the SMILES notation for 1-[6-(3,4-dimethoxyphenyl)-1,3-benzothiazol-2-yl]-3-ethylurea?
The canonical SMILES for 1-[6-(3,4-dimethoxyphenyl)-1,3-benzothiazol-2-yl]-3-ethylurea is CCNC(=O)Nc1nc2ccc(-c3ccc(OC)c(OC)c3)cc2s1.
What is the InChIKey of 1-[6-(3,4-dimethoxyphenyl)-1,3-benzothiazol-2-yl]-3-ethylurea?
The InChIKey is REAZECNIELBIEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O3S/c1-4-19-17(22)21-18-20-13-7-5-12(10-16(13)25-18)11-6-8-14(23-2)15(9-11)24-3/h5-10H,4H2,1-3H3,(H2,19,20,21,22).
What are the key properties of 1-[6-(3,4-dimethoxyphenyl)-1,3-benzothiazol-2-yl]-3-ethylurea?
1-[6-(3,4-dimethoxyphenyl)-1,3-benzothiazol-2-yl]-3-ethylurea has a molecular weight of 357.44 g/mol, XLogP of 4.12, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(3,4-dimethoxyphenyl)-1,3-benzothiazol-2-yl]-3-ethylurea is sourced from PubChem (CID 71746161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).