4-[6-(4-chloro-3-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]-N-[2-(5-methyl-1,2,5-thiadiazolidin-2-yl)ethyl]pyrimidin-2-amine

C21H22ClN7OS2 — CID 156569613

IUPAC4-[6-(4-chloro-3-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]-N-[2-(5-methyl-1,2,5-thiadiazolidin-2-yl)ethyl]pyrimidin-2-amine
SMILESCOc1cc(-c2nc3sccn3c2-c2ccnc(NCCN3CCN(C)S3)n2)ccc1Cl
InChIInChI=1S/C21H22ClN7OS2/c1-27-9-10-28(32-27)8-7-24-20-23-6-5-16(25-20)19-18(26-21-29(19)11-12-31-21)14-3-4-15(22)17(13-14)30-2/h3-6,11-13H,7-10H2,1-2H3,(H,23,24,25)
InChIKeyLSUNLGLNMDXWLQ-UHFFFAOYSA-N
MW488.04 g/mol
LogP4.40
Rot. Bonds7

About 4-[6-(4-chloro-3-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]-N-[2-(5-methyl-1,2,5-thiadiazolidin-2-yl)ethyl]pyrimidin-2-amine

4-[6-(4-chloro-3-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]-N-[2-(5-methyl-1,2,5-thiadiazolidin-2-yl)ethyl]pyrimidin-2-amine (PubChem CID 156569613) has the molecular formula C21H22ClN7OS2 and a molecular weight of 488.04 g/mol. Its IUPAC name is 4-[6-(4-chloro-3-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]-N-[2-(5-methyl-1,2,5-thiadiazolidin-2-yl)ethyl]pyrimidin-2-amine.

Molecular Properties

Compound Name4-[6-(4-chloro-3-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]-N-[2-(5-methyl-1,2,5-thiadiazolidin-2-yl)ethyl]pyrimidin-2-amine
PubChem CID156569613
Molecular FormulaC21H22ClN7OS2
Molecular Weight488.04 g/mol
Exact Mass487.10
IUPAC Name4-[6-(4-chloro-3-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]-N-[2-(5-methyl-1,2,5-thiadiazolidin-2-yl)ethyl]pyrimidin-2-amine
SMILESCOc1cc(-c2nc3sccn3c2-c2ccnc(NCCN3CCN(C)S3)n2)ccc1Cl
InChIInChI=1S/C21H22ClN7OS2/c1-27-9-10-28(32-27)8-7-24-20-23-6-5-16(25-20)19-18(26-21-29(19)11-12-31-21)14-3-4-15(22)17(13-14)30-2/h3-6,11-13H,7-10H2,1-2H3,(H,23,24,25)
InChIKeyLSUNLGLNMDXWLQ-UHFFFAOYSA-N
XLogP4.40
TPSA70.82 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.04
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[6-(4-chloro-3-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]-N-[2-(5-methyl-1,2,5-thiadiazolidin-2-yl)ethyl]pyrimidin-2-amine?
The IUPAC name of 4-[6-(4-chloro-3-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]-N-[2-(5-methyl-1,2,5-thiadiazolidin-2-yl)ethyl]pyrimidin-2-amine (CID 156569613) is 4-[6-(4-chloro-3-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]-N-[2-(5-methyl-1,2,5-thiadiazolidin-2-yl)ethyl]pyrimidin-2-amine.
What is the SMILES notation for 4-[6-(4-chloro-3-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]-N-[2-(5-methyl-1,2,5-thiadiazolidin-2-yl)ethyl]pyrimidin-2-amine?
The canonical SMILES for 4-[6-(4-chloro-3-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]-N-[2-(5-methyl-1,2,5-thiadiazolidin-2-yl)ethyl]pyrimidin-2-amine is COc1cc(-c2nc3sccn3c2-c2ccnc(NCCN3CCN(C)S3)n2)ccc1Cl.
What is the InChIKey of 4-[6-(4-chloro-3-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]-N-[2-(5-methyl-1,2,5-thiadiazolidin-2-yl)ethyl]pyrimidin-2-amine?
The InChIKey is LSUNLGLNMDXWLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN7OS2/c1-27-9-10-28(32-27)8-7-24-20-23-6-5-16(25-20)19-18(26-21-29(19)11-12-31-21)14-3-4-15(22)17(13-14)30-2/h3-6,11-13H,7-10H2,1-2H3,(H,23,24,25).
What are the key properties of 4-[6-(4-chloro-3-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]-N-[2-(5-methyl-1,2,5-thiadiazolidin-2-yl)ethyl]pyrimidin-2-amine?
4-[6-(4-chloro-3-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]-N-[2-(5-methyl-1,2,5-thiadiazolidin-2-yl)ethyl]pyrimidin-2-amine has a molecular weight of 488.04 g/mol, XLogP of 4.40, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(4-chloro-3-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]-N-[2-(5-methyl-1,2,5-thiadiazolidin-2-yl)ethyl]pyrimidin-2-amine is sourced from PubChem (CID 156569613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).