1-[5-[1-(1,3-benzothiazol-6-yl)-1-(2-chlorophenyl)ethyl]-2-pyridinyl]-3-ethylurea

C23H21ClN4OS — CID 91559325

IUPAC1-[5-[1-(1,3-benzothiazol-6-yl)-1-(2-chlorophenyl)ethyl]-2-pyridinyl]-3-ethylurea
SMILESCCNC(=O)Nc1ccc(C(C)(c2ccc3ncsc3c2)c2ccccc2Cl)cn1
InChIInChI=1S/C23H21ClN4OS/c1-3-25-22(29)28-21-11-9-16(13-26-21)23(2,17-6-4-5-7-18(17)24)15-8-10-19-20(12-15)30-14-27-19/h4-14H,3H2,1-2H3,(H2,25,26,28,29)
InChIKeyPJNWPHWQMYSYGB-UHFFFAOYSA-N
MW436.97 g/mol
LogP5.84
Rot. Bonds5

About 1-[5-[1-(1,3-benzothiazol-6-yl)-1-(2-chlorophenyl)ethyl]-2-pyridinyl]-3-ethylurea

1-[5-[1-(1,3-benzothiazol-6-yl)-1-(2-chlorophenyl)ethyl]-2-pyridinyl]-3-ethylurea (PubChem CID 91559325) has the molecular formula C23H21ClN4OS and a molecular weight of 436.97 g/mol. Its IUPAC name is 1-[5-[1-(1,3-benzothiazol-6-yl)-1-(2-chlorophenyl)ethyl]-2-pyridinyl]-3-ethylurea.

Molecular Properties

Compound Name1-[5-[1-(1,3-benzothiazol-6-yl)-1-(2-chlorophenyl)ethyl]-2-pyridinyl]-3-ethylurea
PubChem CID91559325
Molecular FormulaC23H21ClN4OS
Molecular Weight436.97 g/mol
Exact Mass436.11
IUPAC Name1-[5-[1-(1,3-benzothiazol-6-yl)-1-(2-chlorophenyl)ethyl]-2-pyridinyl]-3-ethylurea
SMILESCCNC(=O)Nc1ccc(C(C)(c2ccc3ncsc3c2)c2ccccc2Cl)cn1
InChIInChI=1S/C23H21ClN4OS/c1-3-25-22(29)28-21-11-9-16(13-26-21)23(2,17-6-4-5-7-18(17)24)15-8-10-19-20(12-15)30-14-27-19/h4-14H,3H2,1-2H3,(H2,25,26,28,29)
InChIKeyPJNWPHWQMYSYGB-UHFFFAOYSA-N
XLogP5.84
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.97
LogP ≤ 55.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[1,3-benzothiazol-6-yl-(2-chlorophenyl)-fluoromethyl]phenol
CID 91596557
2-(1,3-benzothiazol-6-yl)-2-methylpropan-1-ol
CID 117296528
2-amino-N-(1,3-benzothiazol-6-yl)-2-ethylbutanamide
CID 107805169
(2-chlorophenyl) 1,3-benzothiazole-6-carboxylate
CID 18075207
N-(2-amino-2-methylpropyl)-1,3-benzothiazole-6-carboxamide
CID 23111144
1-ethyl-3-(5-pyridin-3-yl-2-pyridinyl)urea
CID 72712074
N-(1,3-benzothiazol-6-yl)-4-chloro-6-methylpyridine-3-carboxamide
CID 103893877
1-[5-bromo-4-(hydroxymethyl)-2-pyridinyl]-3-ethylurea
CID 67057414
N-[3-(ethylcarbamoylamino)isoquinolin-6-yl]benzamide
CID 53492353
N-[1-(2-chlorophenyl)ethyl]-1,3-benzothiazole-6-carboxamide
CID 112759028
methyl 2-(1,3-benzothiazol-6-ylsulfamoyl)benzoate
CID 3796788
6-(1,3-benzothiazol-6-ylamino)-4-[4-(ethylcarbamoyl)anilino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide
CID 90155340

Frequently Asked Questions

What is the IUPAC name of 1-[5-[1-(1,3-benzothiazol-6-yl)-1-(2-chlorophenyl)ethyl]-2-pyridinyl]-3-ethylurea?
The IUPAC name of 1-[5-[1-(1,3-benzothiazol-6-yl)-1-(2-chlorophenyl)ethyl]-2-pyridinyl]-3-ethylurea (CID 91559325) is 1-[5-[1-(1,3-benzothiazol-6-yl)-1-(2-chlorophenyl)ethyl]-2-pyridinyl]-3-ethylurea.
What is the SMILES notation for 1-[5-[1-(1,3-benzothiazol-6-yl)-1-(2-chlorophenyl)ethyl]-2-pyridinyl]-3-ethylurea?
The canonical SMILES for 1-[5-[1-(1,3-benzothiazol-6-yl)-1-(2-chlorophenyl)ethyl]-2-pyridinyl]-3-ethylurea is CCNC(=O)Nc1ccc(C(C)(c2ccc3ncsc3c2)c2ccccc2Cl)cn1.
What is the InChIKey of 1-[5-[1-(1,3-benzothiazol-6-yl)-1-(2-chlorophenyl)ethyl]-2-pyridinyl]-3-ethylurea?
The InChIKey is PJNWPHWQMYSYGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClN4OS/c1-3-25-22(29)28-21-11-9-16(13-26-21)23(2,17-6-4-5-7-18(17)24)15-8-10-19-20(12-15)30-14-27-19/h4-14H,3H2,1-2H3,(H2,25,26,28,29).
What are the key properties of 1-[5-[1-(1,3-benzothiazol-6-yl)-1-(2-chlorophenyl)ethyl]-2-pyridinyl]-3-ethylurea?
1-[5-[1-(1,3-benzothiazol-6-yl)-1-(2-chlorophenyl)ethyl]-2-pyridinyl]-3-ethylurea has a molecular weight of 436.97 g/mol, XLogP of 5.84, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[1-(1,3-benzothiazol-6-yl)-1-(2-chlorophenyl)ethyl]-2-pyridinyl]-3-ethylurea is sourced from PubChem (CID 91559325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).