methyl 4-chloro-2-[(3-morpholin-4-yl-3-oxopropyl)amino]-1,3-thiazole-5-carboxylate

C12H16ClN3O4S — CID 115590658

IUPACmethyl 4-chloro-2-[(3-morpholin-4-yl-3-oxopropyl)amino]-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1sc(NCCC(=O)N2CCOCC2)nc1Cl
InChIInChI=1S/C12H16ClN3O4S/c1-19-11(18)9-10(13)15-12(21-9)14-3-2-8(17)16-4-6-20-7-5-16/h2-7H2,1H3,(H,14,15)
InChIKeyKHAVOQSVCZNOMI-UHFFFAOYSA-N
MW333.80 g/mol
LogP1.24
Rot. Bonds5

About methyl 4-chloro-2-[(3-morpholin-4-yl-3-oxopropyl)amino]-1,3-thiazole-5-carboxylate

methyl 4-chloro-2-[(3-morpholin-4-yl-3-oxopropyl)amino]-1,3-thiazole-5-carboxylate (PubChem CID 115590658) has the molecular formula C12H16ClN3O4S and a molecular weight of 333.80 g/mol. Its IUPAC name is methyl 4-chloro-2-[(3-morpholin-4-yl-3-oxopropyl)amino]-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-chloro-2-[(3-morpholin-4-yl-3-oxopropyl)amino]-1,3-thiazole-5-carboxylate
PubChem CID115590658
Molecular FormulaC12H16ClN3O4S
Molecular Weight333.80 g/mol
Exact Mass333.06
IUPAC Namemethyl 4-chloro-2-[(3-morpholin-4-yl-3-oxopropyl)amino]-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1sc(NCCC(=O)N2CCOCC2)nc1Cl
InChIInChI=1S/C12H16ClN3O4S/c1-19-11(18)9-10(13)15-12(21-9)14-3-2-8(17)16-4-6-20-7-5-16/h2-7H2,1H3,(H,14,15)
InChIKeyKHAVOQSVCZNOMI-UHFFFAOYSA-N
XLogP1.24
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.80
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 4-chloro-2-[(3-morpholin-4-yl-3-oxopropyl)amino]-1,3-thiazole-5-carboxylate?
The IUPAC name of methyl 4-chloro-2-[(3-morpholin-4-yl-3-oxopropyl)amino]-1,3-thiazole-5-carboxylate (CID 115590658) is methyl 4-chloro-2-[(3-morpholin-4-yl-3-oxopropyl)amino]-1,3-thiazole-5-carboxylate.
What is the SMILES notation for methyl 4-chloro-2-[(3-morpholin-4-yl-3-oxopropyl)amino]-1,3-thiazole-5-carboxylate?
The canonical SMILES for methyl 4-chloro-2-[(3-morpholin-4-yl-3-oxopropyl)amino]-1,3-thiazole-5-carboxylate is COC(=O)c1sc(NCCC(=O)N2CCOCC2)nc1Cl.
What is the InChIKey of methyl 4-chloro-2-[(3-morpholin-4-yl-3-oxopropyl)amino]-1,3-thiazole-5-carboxylate?
The InChIKey is KHAVOQSVCZNOMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClN3O4S/c1-19-11(18)9-10(13)15-12(21-9)14-3-2-8(17)16-4-6-20-7-5-16/h2-7H2,1H3,(H,14,15).
What are the key properties of methyl 4-chloro-2-[(3-morpholin-4-yl-3-oxopropyl)amino]-1,3-thiazole-5-carboxylate?
methyl 4-chloro-2-[(3-morpholin-4-yl-3-oxopropyl)amino]-1,3-thiazole-5-carboxylate has a molecular weight of 333.80 g/mol, XLogP of 1.24, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-chloro-2-[(3-morpholin-4-yl-3-oxopropyl)amino]-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 115590658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).