methyl 4-chloro-2-[[3-oxo-3-(propan-2-ylamino)propyl]amino]-1,3-thiazole-5-carboxylate

C11H16ClN3O3S — CID 47370390

IUPACmethyl 4-chloro-2-[[3-oxo-3-(propan-2-ylamino)propyl]amino]-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1sc(NCCC(=O)NC(C)C)nc1Cl
InChIInChI=1S/C11H16ClN3O3S/c1-6(2)14-7(16)4-5-13-11-15-9(12)8(19-11)10(17)18-3/h6H,4-5H2,1-3H3,(H,13,15)(H,14,16)
InChIKeyBZMSDMQVGGWDOT-UHFFFAOYSA-N
MW305.79 g/mol
LogP1.91
Rot. Bonds6

About methyl 4-chloro-2-[[3-oxo-3-(propan-2-ylamino)propyl]amino]-1,3-thiazole-5-carboxylate

methyl 4-chloro-2-[[3-oxo-3-(propan-2-ylamino)propyl]amino]-1,3-thiazole-5-carboxylate (PubChem CID 47370390) has the molecular formula C11H16ClN3O3S and a molecular weight of 305.79 g/mol. Its IUPAC name is methyl 4-chloro-2-[[3-oxo-3-(propan-2-ylamino)propyl]amino]-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-chloro-2-[[3-oxo-3-(propan-2-ylamino)propyl]amino]-1,3-thiazole-5-carboxylate
PubChem CID47370390
Molecular FormulaC11H16ClN3O3S
Molecular Weight305.79 g/mol
Exact Mass305.06
IUPAC Namemethyl 4-chloro-2-[[3-oxo-3-(propan-2-ylamino)propyl]amino]-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1sc(NCCC(=O)NC(C)C)nc1Cl
InChIInChI=1S/C11H16ClN3O3S/c1-6(2)14-7(16)4-5-13-11-15-9(12)8(19-11)10(17)18-3/h6H,4-5H2,1-3H3,(H,13,15)(H,14,16)
InChIKeyBZMSDMQVGGWDOT-UHFFFAOYSA-N
XLogP1.91
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.79
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 4-chloro-2-[[3-oxo-3-(propan-2-ylamino)propyl]amino]-1,3-thiazole-5-carboxylate?
The IUPAC name of methyl 4-chloro-2-[[3-oxo-3-(propan-2-ylamino)propyl]amino]-1,3-thiazole-5-carboxylate (CID 47370390) is methyl 4-chloro-2-[[3-oxo-3-(propan-2-ylamino)propyl]amino]-1,3-thiazole-5-carboxylate.
What is the SMILES notation for methyl 4-chloro-2-[[3-oxo-3-(propan-2-ylamino)propyl]amino]-1,3-thiazole-5-carboxylate?
The canonical SMILES for methyl 4-chloro-2-[[3-oxo-3-(propan-2-ylamino)propyl]amino]-1,3-thiazole-5-carboxylate is COC(=O)c1sc(NCCC(=O)NC(C)C)nc1Cl.
What is the InChIKey of methyl 4-chloro-2-[[3-oxo-3-(propan-2-ylamino)propyl]amino]-1,3-thiazole-5-carboxylate?
The InChIKey is BZMSDMQVGGWDOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16ClN3O3S/c1-6(2)14-7(16)4-5-13-11-15-9(12)8(19-11)10(17)18-3/h6H,4-5H2,1-3H3,(H,13,15)(H,14,16).
What are the key properties of methyl 4-chloro-2-[[3-oxo-3-(propan-2-ylamino)propyl]amino]-1,3-thiazole-5-carboxylate?
methyl 4-chloro-2-[[3-oxo-3-(propan-2-ylamino)propyl]amino]-1,3-thiazole-5-carboxylate has a molecular weight of 305.79 g/mol, XLogP of 1.91, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-chloro-2-[[3-oxo-3-(propan-2-ylamino)propyl]amino]-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 47370390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).