(2-propan-2-yl-1,3-thiazol-4-yl)methyl 4-chloro-1H-pyrrole-2-carboxylate

C12H13ClN2O2S — CID 75493393

IUPAC(2-propan-2-yl-1,3-thiazol-4-yl)methyl 4-chloro-1H-pyrrole-2-carboxylate
SMILESCC(C)c1nc(COC(=O)c2cc(Cl)c[nH]2)cs1
InChIInChI=1S/C12H13ClN2O2S/c1-7(2)11-15-9(6-18-11)5-17-12(16)10-3-8(13)4-14-10/h3-4,6-7,14H,5H2,1-2H3
InChIKeyXLMUFRQOLDMQDG-UHFFFAOYSA-N
MW284.77 g/mol
LogP3.61
Rot. Bonds4

About (2-propan-2-yl-1,3-thiazol-4-yl)methyl 4-chloro-1H-pyrrole-2-carboxylate

(2-propan-2-yl-1,3-thiazol-4-yl)methyl 4-chloro-1H-pyrrole-2-carboxylate (PubChem CID 75493393) has the molecular formula C12H13ClN2O2S and a molecular weight of 284.77 g/mol. Its IUPAC name is (2-propan-2-yl-1,3-thiazol-4-yl)methyl 4-chloro-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Name(2-propan-2-yl-1,3-thiazol-4-yl)methyl 4-chloro-1H-pyrrole-2-carboxylate
PubChem CID75493393
Molecular FormulaC12H13ClN2O2S
Molecular Weight284.77 g/mol
Exact Mass284.04
IUPAC Name(2-propan-2-yl-1,3-thiazol-4-yl)methyl 4-chloro-1H-pyrrole-2-carboxylate
SMILESCC(C)c1nc(COC(=O)c2cc(Cl)c[nH]2)cs1
InChIInChI=1S/C12H13ClN2O2S/c1-7(2)11-15-9(6-18-11)5-17-12(16)10-3-8(13)4-14-10/h3-4,6-7,14H,5H2,1-2H3
InChIKeyXLMUFRQOLDMQDG-UHFFFAOYSA-N
XLogP3.61
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.77
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2-propan-2-yl-1,3-thiazol-4-yl)methyl 4-chloro-1H-pyrrole-2-carboxylate?
The IUPAC name of (2-propan-2-yl-1,3-thiazol-4-yl)methyl 4-chloro-1H-pyrrole-2-carboxylate (CID 75493393) is (2-propan-2-yl-1,3-thiazol-4-yl)methyl 4-chloro-1H-pyrrole-2-carboxylate.
What is the SMILES notation for (2-propan-2-yl-1,3-thiazol-4-yl)methyl 4-chloro-1H-pyrrole-2-carboxylate?
The canonical SMILES for (2-propan-2-yl-1,3-thiazol-4-yl)methyl 4-chloro-1H-pyrrole-2-carboxylate is CC(C)c1nc(COC(=O)c2cc(Cl)c[nH]2)cs1.
What is the InChIKey of (2-propan-2-yl-1,3-thiazol-4-yl)methyl 4-chloro-1H-pyrrole-2-carboxylate?
The InChIKey is XLMUFRQOLDMQDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN2O2S/c1-7(2)11-15-9(6-18-11)5-17-12(16)10-3-8(13)4-14-10/h3-4,6-7,14H,5H2,1-2H3.
What are the key properties of (2-propan-2-yl-1,3-thiazol-4-yl)methyl 4-chloro-1H-pyrrole-2-carboxylate?
(2-propan-2-yl-1,3-thiazol-4-yl)methyl 4-chloro-1H-pyrrole-2-carboxylate has a molecular weight of 284.77 g/mol, XLogP of 3.61, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-propan-2-yl-1,3-thiazol-4-yl)methyl 4-chloro-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 75493393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).