1-(7-bromo-6-methoxy-5-pyrimidin-5-yl-1,3-benzothiazol-2-yl)-3-ethylurea

C15H14BrN5O2S — CID 141332443

IUPAC1-(7-bromo-6-methoxy-5-pyrimidin-5-yl-1,3-benzothiazol-2-yl)-3-ethylurea
SMILESCCNC(=O)Nc1nc2cc(-c3cncnc3)c(OC)c(Br)c2s1
InChIInChI=1S/C15H14BrN5O2S/c1-3-19-14(22)21-15-20-10-4-9(8-5-17-7-18-6-8)12(23-2)11(16)13(10)24-15/h4-7H,3H2,1-2H3,(H2,19,20,21,22)
InChIKeyOUTSMGCTLBXAMC-UHFFFAOYSA-N
MW408.28 g/mol
LogP3.67
Rot. Bonds4

About 1-(7-bromo-6-methoxy-5-pyrimidin-5-yl-1,3-benzothiazol-2-yl)-3-ethylurea

1-(7-bromo-6-methoxy-5-pyrimidin-5-yl-1,3-benzothiazol-2-yl)-3-ethylurea (PubChem CID 141332443) has the molecular formula C15H14BrN5O2S and a molecular weight of 408.28 g/mol. Its IUPAC name is 1-(7-bromo-6-methoxy-5-pyrimidin-5-yl-1,3-benzothiazol-2-yl)-3-ethylurea.

Molecular Properties

Compound Name1-(7-bromo-6-methoxy-5-pyrimidin-5-yl-1,3-benzothiazol-2-yl)-3-ethylurea
PubChem CID141332443
Molecular FormulaC15H14BrN5O2S
Molecular Weight408.28 g/mol
Exact Mass407.01
IUPAC Name1-(7-bromo-6-methoxy-5-pyrimidin-5-yl-1,3-benzothiazol-2-yl)-3-ethylurea
SMILESCCNC(=O)Nc1nc2cc(-c3cncnc3)c(OC)c(Br)c2s1
InChIInChI=1S/C15H14BrN5O2S/c1-3-19-14(22)21-15-20-10-4-9(8-5-17-7-18-6-8)12(23-2)11(16)13(10)24-15/h4-7H,3H2,1-2H3,(H2,19,20,21,22)
InChIKeyOUTSMGCTLBXAMC-UHFFFAOYSA-N
XLogP3.67
TPSA89.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.28
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-ethyl-3-[5-(2-methoxyethoxy)-6-pyrimidin-5-yl-[1,3]thiazolo[5,4-b]pyridin-2-yl]urea
CID 59352805
1-ethyl-3-[6-pyrimidin-5-yl-5-(2,2,2-trifluoroethoxy)-[1,3]thiazolo[5,4-b]pyridin-2-yl]urea
CID 59352835
ethane;1-ethyl-3-(7-methyl-5-pyridin-3-yl-1,3-benzothiazol-2-yl)urea
CID 143598440
1-[5-(2-aminopyrimidin-5-yl)-7-pyridin-3-yl-1,3-benzothiazol-2-yl]-3-ethylurea
CID 24864399
1-ethyl-3-[5-[4-(hydroxymethyl)phenyl]-7-pyridin-3-yl-1,3-benzothiazol-2-yl]urea
CID 24864583
1-(5,7-dimethyl-1,3-benzothiazol-2-yl)-3-ethylurea
CID 121082538
CID 87276180
CID 87276180
1-ethyl-3-[7-(hydrazinecarbonyl)-5-pyridin-3-yl-1,3-benzothiazol-2-yl]urea;methyl 2-(ethylcarbamoylamino)-5-pyridin-3-yl-1,3-benzothiazole-7-carboxylate
CID 160891760
1-ethyl-3-(5-pyrazol-1-yl-7-pyridin-3-yl-1,3-benzothiazol-2-yl)urea
CID 24864398
1-ethyl-3-[5-(2-methoxy-1,3-thiazol-5-yl)-1,3-benzothiazol-2-yl]urea
CID 42633662
methyl 1-[5-[7-bromo-2-(ethylcarbamoylamino)-1,3-benzothiazol-5-yl]pyrimidin-2-yl]-4-methylpiperidine-4-carboxylate
CID 123303148
ethyl N-(5,6,7-trimethoxy-1,3-benzothiazol-2-yl)carbamate
CID 3510327

Frequently Asked Questions

What is the IUPAC name of 1-(7-bromo-6-methoxy-5-pyrimidin-5-yl-1,3-benzothiazol-2-yl)-3-ethylurea?
The IUPAC name of 1-(7-bromo-6-methoxy-5-pyrimidin-5-yl-1,3-benzothiazol-2-yl)-3-ethylurea (CID 141332443) is 1-(7-bromo-6-methoxy-5-pyrimidin-5-yl-1,3-benzothiazol-2-yl)-3-ethylurea.
What is the SMILES notation for 1-(7-bromo-6-methoxy-5-pyrimidin-5-yl-1,3-benzothiazol-2-yl)-3-ethylurea?
The canonical SMILES for 1-(7-bromo-6-methoxy-5-pyrimidin-5-yl-1,3-benzothiazol-2-yl)-3-ethylurea is CCNC(=O)Nc1nc2cc(-c3cncnc3)c(OC)c(Br)c2s1.
What is the InChIKey of 1-(7-bromo-6-methoxy-5-pyrimidin-5-yl-1,3-benzothiazol-2-yl)-3-ethylurea?
The InChIKey is OUTSMGCTLBXAMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrN5O2S/c1-3-19-14(22)21-15-20-10-4-9(8-5-17-7-18-6-8)12(23-2)11(16)13(10)24-15/h4-7H,3H2,1-2H3,(H2,19,20,21,22).
What are the key properties of 1-(7-bromo-6-methoxy-5-pyrimidin-5-yl-1,3-benzothiazol-2-yl)-3-ethylurea?
1-(7-bromo-6-methoxy-5-pyrimidin-5-yl-1,3-benzothiazol-2-yl)-3-ethylurea has a molecular weight of 408.28 g/mol, XLogP of 3.67, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-bromo-6-methoxy-5-pyrimidin-5-yl-1,3-benzothiazol-2-yl)-3-ethylurea is sourced from PubChem (CID 141332443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).