1-[5-[5-[2-(dimethylamino)ethylimino]cyclohepta-1,3,6-trien-1-yl]-7-pyridin-2-yl-1,3-benzothiazol-2-yl]-3-ethylurea

C26H28N6OS — CID 123534708

IUPAC1-[5-[5-[2-(dimethylamino)ethylimino]cyclohepta-1,3,6-trien-1-yl]-7-pyridin-2-yl-1,3-benzothiazol-2-yl]-3-ethylurea
SMILESCCNC(=O)Nc1nc2cc(-c3ccc/c(=N\CCN(C)C)cc3)cc(-c3ccccn3)c2s1
InChIInChI=1S/C26H28N6OS/c1-4-27-25(33)31-26-30-23-17-19(16-21(24(23)34-26)22-10-5-6-13-29-22)18-8-7-9-20(12-11-18)28-14-15-32(2)3/h5-13,16-17H,4,14-15H2,1-3H3,(H2,27,30,31,33)/b28-20+
InChIKeyNZHZGCVXMCTEIR-VFCFBJKWSA-N
MW472.62 g/mol
LogP4.63
Rot. Bonds7

About 1-[5-[5-[2-(dimethylamino)ethylimino]cyclohepta-1,3,6-trien-1-yl]-7-pyridin-2-yl-1,3-benzothiazol-2-yl]-3-ethylurea

1-[5-[5-[2-(dimethylamino)ethylimino]cyclohepta-1,3,6-trien-1-yl]-7-pyridin-2-yl-1,3-benzothiazol-2-yl]-3-ethylurea (PubChem CID 123534708) has the molecular formula C26H28N6OS and a molecular weight of 472.62 g/mol. Its IUPAC name is 1-[5-[5-[2-(dimethylamino)ethylimino]cyclohepta-1,3,6-trien-1-yl]-7-pyridin-2-yl-1,3-benzothiazol-2-yl]-3-ethylurea.

Molecular Properties

Compound Name1-[5-[5-[2-(dimethylamino)ethylimino]cyclohepta-1,3,6-trien-1-yl]-7-pyridin-2-yl-1,3-benzothiazol-2-yl]-3-ethylurea
PubChem CID123534708
Molecular FormulaC26H28N6OS
Molecular Weight472.62 g/mol
Exact Mass472.20
IUPAC Name1-[5-[5-[2-(dimethylamino)ethylimino]cyclohepta-1,3,6-trien-1-yl]-7-pyridin-2-yl-1,3-benzothiazol-2-yl]-3-ethylurea
SMILESCCNC(=O)Nc1nc2cc(-c3ccc/c(=N\CCN(C)C)cc3)cc(-c3ccccn3)c2s1
InChIInChI=1S/C26H28N6OS/c1-4-27-25(33)31-26-30-23-17-19(16-21(24(23)34-26)22-10-5-6-13-29-22)18-8-7-9-20(12-11-18)28-14-15-32(2)3/h5-13,16-17H,4,14-15H2,1-3H3,(H2,27,30,31,33)/b28-20+
InChIKeyNZHZGCVXMCTEIR-VFCFBJKWSA-N
XLogP4.63
TPSA82.51 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.62
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[5-[2-(dimethylamino)ethylimino]cyclohepta-1,3,6-trien-1-yl]-7-pyridin-2-yl-1,3-benzothiazol-2-yl]-3-ethylurea?
The IUPAC name of 1-[5-[5-[2-(dimethylamino)ethylimino]cyclohepta-1,3,6-trien-1-yl]-7-pyridin-2-yl-1,3-benzothiazol-2-yl]-3-ethylurea (CID 123534708) is 1-[5-[5-[2-(dimethylamino)ethylimino]cyclohepta-1,3,6-trien-1-yl]-7-pyridin-2-yl-1,3-benzothiazol-2-yl]-3-ethylurea.
What is the SMILES notation for 1-[5-[5-[2-(dimethylamino)ethylimino]cyclohepta-1,3,6-trien-1-yl]-7-pyridin-2-yl-1,3-benzothiazol-2-yl]-3-ethylurea?
The canonical SMILES for 1-[5-[5-[2-(dimethylamino)ethylimino]cyclohepta-1,3,6-trien-1-yl]-7-pyridin-2-yl-1,3-benzothiazol-2-yl]-3-ethylurea is CCNC(=O)Nc1nc2cc(-c3ccc/c(=N\CCN(C)C)cc3)cc(-c3ccccn3)c2s1.
What is the InChIKey of 1-[5-[5-[2-(dimethylamino)ethylimino]cyclohepta-1,3,6-trien-1-yl]-7-pyridin-2-yl-1,3-benzothiazol-2-yl]-3-ethylurea?
The InChIKey is NZHZGCVXMCTEIR-VFCFBJKWSA-N. The full InChI is InChI=1S/C26H28N6OS/c1-4-27-25(33)31-26-30-23-17-19(16-21(24(23)34-26)22-10-5-6-13-29-22)18-8-7-9-20(12-11-18)28-14-15-32(2)3/h5-13,16-17H,4,14-15H2,1-3H3,(H2,27,30,31,33)/b28-20+.
What are the key properties of 1-[5-[5-[2-(dimethylamino)ethylimino]cyclohepta-1,3,6-trien-1-yl]-7-pyridin-2-yl-1,3-benzothiazol-2-yl]-3-ethylurea?
1-[5-[5-[2-(dimethylamino)ethylimino]cyclohepta-1,3,6-trien-1-yl]-7-pyridin-2-yl-1,3-benzothiazol-2-yl]-3-ethylurea has a molecular weight of 472.62 g/mol, XLogP of 4.63, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[5-[2-(dimethylamino)ethylimino]cyclohepta-1,3,6-trien-1-yl]-7-pyridin-2-yl-1,3-benzothiazol-2-yl]-3-ethylurea is sourced from PubChem (CID 123534708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).