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

C10H14ClN3O3S — CID 47257601

IUPACmethyl 4-chloro-2-[[2-oxo-2-(propan-2-ylamino)ethyl]amino]-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1sc(NCC(=O)NC(C)C)nc1Cl
InChIInChI=1S/C10H14ClN3O3S/c1-5(2)13-6(15)4-12-10-14-8(11)7(18-10)9(16)17-3/h5H,4H2,1-3H3,(H,12,14)(H,13,15)
InChIKeyKMVMQSZNTLCXSN-UHFFFAOYSA-N
MW291.76 g/mol
LogP1.52
Rot. Bonds5

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

methyl 4-chloro-2-[[2-oxo-2-(propan-2-ylamino)ethyl]amino]-1,3-thiazole-5-carboxylate (PubChem CID 47257601) has the molecular formula C10H14ClN3O3S and a molecular weight of 291.76 g/mol. Its IUPAC name is methyl 4-chloro-2-[[2-oxo-2-(propan-2-ylamino)ethyl]amino]-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-chloro-2-[[2-oxo-2-(propan-2-ylamino)ethyl]amino]-1,3-thiazole-5-carboxylate
PubChem CID47257601
Molecular FormulaC10H14ClN3O3S
Molecular Weight291.76 g/mol
Exact Mass291.04
IUPAC Namemethyl 4-chloro-2-[[2-oxo-2-(propan-2-ylamino)ethyl]amino]-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1sc(NCC(=O)NC(C)C)nc1Cl
InChIInChI=1S/C10H14ClN3O3S/c1-5(2)13-6(15)4-12-10-14-8(11)7(18-10)9(16)17-3/h5H,4H2,1-3H3,(H,12,14)(H,13,15)
InChIKeyKMVMQSZNTLCXSN-UHFFFAOYSA-N
XLogP1.52
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.76
LogP ≤ 51.52
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-[[2-oxo-2-(propan-2-ylamino)ethyl]amino]-1,3-thiazole-5-carboxylate?
The IUPAC name of methyl 4-chloro-2-[[2-oxo-2-(propan-2-ylamino)ethyl]amino]-1,3-thiazole-5-carboxylate (CID 47257601) is methyl 4-chloro-2-[[2-oxo-2-(propan-2-ylamino)ethyl]amino]-1,3-thiazole-5-carboxylate.
What is the SMILES notation for methyl 4-chloro-2-[[2-oxo-2-(propan-2-ylamino)ethyl]amino]-1,3-thiazole-5-carboxylate?
The canonical SMILES for methyl 4-chloro-2-[[2-oxo-2-(propan-2-ylamino)ethyl]amino]-1,3-thiazole-5-carboxylate is COC(=O)c1sc(NCC(=O)NC(C)C)nc1Cl.
What is the InChIKey of methyl 4-chloro-2-[[2-oxo-2-(propan-2-ylamino)ethyl]amino]-1,3-thiazole-5-carboxylate?
The InChIKey is KMVMQSZNTLCXSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14ClN3O3S/c1-5(2)13-6(15)4-12-10-14-8(11)7(18-10)9(16)17-3/h5H,4H2,1-3H3,(H,12,14)(H,13,15).
What are the key properties of methyl 4-chloro-2-[[2-oxo-2-(propan-2-ylamino)ethyl]amino]-1,3-thiazole-5-carboxylate?
methyl 4-chloro-2-[[2-oxo-2-(propan-2-ylamino)ethyl]amino]-1,3-thiazole-5-carboxylate has a molecular weight of 291.76 g/mol, XLogP of 1.52, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-chloro-2-[[2-oxo-2-(propan-2-ylamino)ethyl]amino]-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 47257601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).