4-chloro-2-[2-methylpropyl(propan-2-yl)amino]-1,3-thiazole-5-carbaldehyde

C11H17ClN2OS — CID 80687339

IUPAC4-chloro-2-[2-methylpropyl(propan-2-yl)amino]-1,3-thiazole-5-carbaldehyde
SMILESCC(C)CN(c1nc(Cl)c(C=O)s1)C(C)C
InChIInChI=1S/C11H17ClN2OS/c1-7(2)5-14(8(3)4)11-13-10(12)9(6-15)16-11/h6-8H,5H2,1-4H3
InChIKeyFBYGFSGSTGJPQU-UHFFFAOYSA-N
MW260.79 g/mol
LogP3.48
Rot. Bonds5

About 4-chloro-2-[2-methylpropyl(propan-2-yl)amino]-1,3-thiazole-5-carbaldehyde

4-chloro-2-[2-methylpropyl(propan-2-yl)amino]-1,3-thiazole-5-carbaldehyde (PubChem CID 80687339) has the molecular formula C11H17ClN2OS and a molecular weight of 260.79 g/mol. Its IUPAC name is 4-chloro-2-[2-methylpropyl(propan-2-yl)amino]-1,3-thiazole-5-carbaldehyde.

Molecular Properties

Compound Name4-chloro-2-[2-methylpropyl(propan-2-yl)amino]-1,3-thiazole-5-carbaldehyde
PubChem CID80687339
Molecular FormulaC11H17ClN2OS
Molecular Weight260.79 g/mol
Exact Mass260.08
IUPAC Name4-chloro-2-[2-methylpropyl(propan-2-yl)amino]-1,3-thiazole-5-carbaldehyde
SMILESCC(C)CN(c1nc(Cl)c(C=O)s1)C(C)C
InChIInChI=1S/C11H17ClN2OS/c1-7(2)5-14(8(3)4)11-13-10(12)9(6-15)16-11/h6-8H,5H2,1-4H3
InChIKeyFBYGFSGSTGJPQU-UHFFFAOYSA-N
XLogP3.48
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.79
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[2-methylpropyl(propan-2-yl)amino]-1,3-thiazole-5-carbaldehyde?
The IUPAC name of 4-chloro-2-[2-methylpropyl(propan-2-yl)amino]-1,3-thiazole-5-carbaldehyde (CID 80687339) is 4-chloro-2-[2-methylpropyl(propan-2-yl)amino]-1,3-thiazole-5-carbaldehyde.
What is the SMILES notation for 4-chloro-2-[2-methylpropyl(propan-2-yl)amino]-1,3-thiazole-5-carbaldehyde?
The canonical SMILES for 4-chloro-2-[2-methylpropyl(propan-2-yl)amino]-1,3-thiazole-5-carbaldehyde is CC(C)CN(c1nc(Cl)c(C=O)s1)C(C)C.
What is the InChIKey of 4-chloro-2-[2-methylpropyl(propan-2-yl)amino]-1,3-thiazole-5-carbaldehyde?
The InChIKey is FBYGFSGSTGJPQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17ClN2OS/c1-7(2)5-14(8(3)4)11-13-10(12)9(6-15)16-11/h6-8H,5H2,1-4H3.
What are the key properties of 4-chloro-2-[2-methylpropyl(propan-2-yl)amino]-1,3-thiazole-5-carbaldehyde?
4-chloro-2-[2-methylpropyl(propan-2-yl)amino]-1,3-thiazole-5-carbaldehyde has a molecular weight of 260.79 g/mol, XLogP of 3.48, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[2-methylpropyl(propan-2-yl)amino]-1,3-thiazole-5-carbaldehyde is sourced from PubChem (CID 80687339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).