1-[5-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)pyrimidin-5-yl]-7-(5-methyl-2-pyridinyl)-1,3-benzothiazol-2-yl]-3-ethylurea

C23H23N7O3S2 — CID 140764243

IUPAC1-[5-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)pyrimidin-5-yl]-7-(5-methyl-2-pyridinyl)-1,3-benzothiazol-2-yl]-3-ethylurea
SMILESCCNC(=O)Nc1nc2cc(-c3cnc(N4CCCS4(=O)=O)nc3)cc(-c3ccc(C)cn3)c2s1
InChIInChI=1S/C23H23N7O3S2/c1-3-24-22(31)29-23-28-19-10-15(9-17(20(19)34-23)18-6-5-14(2)11-25-18)16-12-26-21(27-13-16)30-7-4-8-35(30,32)33/h5-6,9-13H,3-4,7-8H2,1-2H3,(H2,24,28,29,31)
InChIKeyFTMQDEDTLOMOQE-UHFFFAOYSA-N
MW509.62 g/mol
LogP3.81
Rot. Bonds5

About 1-[5-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)pyrimidin-5-yl]-7-(5-methyl-2-pyridinyl)-1,3-benzothiazol-2-yl]-3-ethylurea

1-[5-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)pyrimidin-5-yl]-7-(5-methyl-2-pyridinyl)-1,3-benzothiazol-2-yl]-3-ethylurea (PubChem CID 140764243) has the molecular formula C23H23N7O3S2 and a molecular weight of 509.62 g/mol. Its IUPAC name is 1-[5-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)pyrimidin-5-yl]-7-(5-methyl-2-pyridinyl)-1,3-benzothiazol-2-yl]-3-ethylurea.

Molecular Properties

Compound Name1-[5-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)pyrimidin-5-yl]-7-(5-methyl-2-pyridinyl)-1,3-benzothiazol-2-yl]-3-ethylurea
PubChem CID140764243
Molecular FormulaC23H23N7O3S2
Molecular Weight509.62 g/mol
Exact Mass509.13
IUPAC Name1-[5-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)pyrimidin-5-yl]-7-(5-methyl-2-pyridinyl)-1,3-benzothiazol-2-yl]-3-ethylurea
SMILESCCNC(=O)Nc1nc2cc(-c3cnc(N4CCCS4(=O)=O)nc3)cc(-c3ccc(C)cn3)c2s1
InChIInChI=1S/C23H23N7O3S2/c1-3-24-22(31)29-23-28-19-10-15(9-17(20(19)34-23)18-6-5-14(2)11-25-18)16-12-26-21(27-13-16)30-7-4-8-35(30,32)33/h5-6,9-13H,3-4,7-8H2,1-2H3,(H2,24,28,29,31)
InChIKeyFTMQDEDTLOMOQE-UHFFFAOYSA-N
XLogP3.81
TPSA130.07 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.62
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 1-[5-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)pyrimidin-5-yl]-7-(5-methyl-2-pyridinyl)-1,3-benzothiazol-2-yl]-3-ethylurea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[5-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)pyrimidin-5-yl]-7-(5-methyl-2-pyridinyl)-1,3-benzothiazol-2-yl]-3-ethylurea?
The IUPAC name of 1-[5-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)pyrimidin-5-yl]-7-(5-methyl-2-pyridinyl)-1,3-benzothiazol-2-yl]-3-ethylurea (CID 140764243) is 1-[5-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)pyrimidin-5-yl]-7-(5-methyl-2-pyridinyl)-1,3-benzothiazol-2-yl]-3-ethylurea.
What is the SMILES notation for 1-[5-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)pyrimidin-5-yl]-7-(5-methyl-2-pyridinyl)-1,3-benzothiazol-2-yl]-3-ethylurea?
The canonical SMILES for 1-[5-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)pyrimidin-5-yl]-7-(5-methyl-2-pyridinyl)-1,3-benzothiazol-2-yl]-3-ethylurea is CCNC(=O)Nc1nc2cc(-c3cnc(N4CCCS4(=O)=O)nc3)cc(-c3ccc(C)cn3)c2s1.
What is the InChIKey of 1-[5-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)pyrimidin-5-yl]-7-(5-methyl-2-pyridinyl)-1,3-benzothiazol-2-yl]-3-ethylurea?
The InChIKey is FTMQDEDTLOMOQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N7O3S2/c1-3-24-22(31)29-23-28-19-10-15(9-17(20(19)34-23)18-6-5-14(2)11-25-18)16-12-26-21(27-13-16)30-7-4-8-35(30,32)33/h5-6,9-13H,3-4,7-8H2,1-2H3,(H2,24,28,29,31).
What are the key properties of 1-[5-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)pyrimidin-5-yl]-7-(5-methyl-2-pyridinyl)-1,3-benzothiazol-2-yl]-3-ethylurea?
1-[5-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)pyrimidin-5-yl]-7-(5-methyl-2-pyridinyl)-1,3-benzothiazol-2-yl]-3-ethylurea has a molecular weight of 509.62 g/mol, XLogP of 3.81, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)pyrimidin-5-yl]-7-(5-methyl-2-pyridinyl)-1,3-benzothiazol-2-yl]-3-ethylurea is sourced from PubChem (CID 140764243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).