methyl 4-methyl-2-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,3-thiazol-4-yl]-5H-1,3-thiazole-4-carboxylate

C15H21N3O4S2 — CID 70260133

IUPACmethyl 4-methyl-2-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,3-thiazol-4-yl]-5H-1,3-thiazole-4-carboxylate
SMILESCOC(=O)C1(C)CSC(c2csc(CNC(=O)OC(C)(C)C)n2)=N1
InChIInChI=1S/C15H21N3O4S2/c1-14(2,3)22-13(20)16-6-10-17-9(7-23-10)11-18-15(4,8-24-11)12(19)21-5/h7H,6,8H2,1-5H3,(H,16,20)
InChIKeyACVZXYYCNVQGEN-UHFFFAOYSA-N
MW371.48 g/mol
LogP2.59
Rot. Bonds4

About methyl 4-methyl-2-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,3-thiazol-4-yl]-5H-1,3-thiazole-4-carboxylate

methyl 4-methyl-2-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,3-thiazol-4-yl]-5H-1,3-thiazole-4-carboxylate (PubChem CID 70260133) has the molecular formula C15H21N3O4S2 and a molecular weight of 371.48 g/mol. Its IUPAC name is methyl 4-methyl-2-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,3-thiazol-4-yl]-5H-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 4-methyl-2-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,3-thiazol-4-yl]-5H-1,3-thiazole-4-carboxylate
PubChem CID70260133
Molecular FormulaC15H21N3O4S2
Molecular Weight371.48 g/mol
Exact Mass371.10
IUPAC Namemethyl 4-methyl-2-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,3-thiazol-4-yl]-5H-1,3-thiazole-4-carboxylate
SMILESCOC(=O)C1(C)CSC(c2csc(CNC(=O)OC(C)(C)C)n2)=N1
InChIInChI=1S/C15H21N3O4S2/c1-14(2,3)22-13(20)16-6-10-17-9(7-23-10)11-18-15(4,8-24-11)12(19)21-5/h7H,6,8H2,1-5H3,(H,16,20)
InChIKeyACVZXYYCNVQGEN-UHFFFAOYSA-N
XLogP2.59
TPSA89.88 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.48
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

tert-butyl N-[[4-(dihydroxymethyl)-1,3-thiazol-2-yl]methyl]carbamate
CID 146639722
tert-butyl N-[[4-(aminomethyl)-1,3-thiazol-2-yl]methyl]carbamate
CID 83300651
methyl N-[(4-methyl-1,3-thiazol-2-yl)methyl]carbamate
CID 110739075
methyl 4-methyl-2-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,3-oxazol-4-yl]-5H-1,3-oxazole-4-carboxylate
CID 72536404
1-O-(9H-fluoren-9-ylmethyl) 2-O-[(E,4S)-2-oxonon-5-en-4-yl] (2S)-pyrrolidine-1,2-dicarboxylate;(4R)-4-methyl-2-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,3-thiazol-4-yl]-5H-1,3-thiazole-4-carboxylic acid
CID 91033143
tert-butyl N-[2-[4-[4-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,3-thiazol-4-yl]-1,3-thiazol-4-yl]-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]ethyl]carbamate
CID 24895318
tert-butyl N-[2-[[N'-methyl-N-[(4-phenyl-1,3-thiazol-2-yl)methyl]carbamimidoyl]amino]ethyl]carbamate
CID 111884901
(4R)-2-[2-[[[(3S)-3-[(2S)-2-amino-3-methylbutanoyl]oxy-7-chlorohept-4-enoyl]amino]methyl]-1,3-thiazol-4-yl]-4-methyl-5H-1,3-thiazole-4-carboxylic acid
CID 158001982
tert-butyl N-[(5-bromo-1,3-benzothiazol-2-yl)methyl]carbamate
CID 135336645
(4R)-2-[2-[[[(3S)-3-[(2S)-2-amino-3-methylbutanoyl]oxy-7-chlorohept-4-enoyl]amino]methyl]-1,3-thiazol-4-yl]-4-methyl-5H-1,3-thiazole-4-carboxylic acid;2,2,2-trifluoroacetic acid
CID 158001981
tert-butyl N-[[4-[(2-methoxyphenyl)methylcarbamoyl]-1,3-thiazol-2-yl]methyl]carbamate
CID 67304205
tert-butyl N-[4-[(4-pyridin-4-yl-1,3-thiazol-2-yl)methylcarbamoyl]phenyl]carbamate
CID 56585717

Frequently Asked Questions

What is the IUPAC name of methyl 4-methyl-2-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,3-thiazol-4-yl]-5H-1,3-thiazole-4-carboxylate?
The IUPAC name of methyl 4-methyl-2-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,3-thiazol-4-yl]-5H-1,3-thiazole-4-carboxylate (CID 70260133) is methyl 4-methyl-2-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,3-thiazol-4-yl]-5H-1,3-thiazole-4-carboxylate.
What is the SMILES notation for methyl 4-methyl-2-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,3-thiazol-4-yl]-5H-1,3-thiazole-4-carboxylate?
The canonical SMILES for methyl 4-methyl-2-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,3-thiazol-4-yl]-5H-1,3-thiazole-4-carboxylate is COC(=O)C1(C)CSC(c2csc(CNC(=O)OC(C)(C)C)n2)=N1.
What is the InChIKey of methyl 4-methyl-2-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,3-thiazol-4-yl]-5H-1,3-thiazole-4-carboxylate?
The InChIKey is ACVZXYYCNVQGEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O4S2/c1-14(2,3)22-13(20)16-6-10-17-9(7-23-10)11-18-15(4,8-24-11)12(19)21-5/h7H,6,8H2,1-5H3,(H,16,20).
What are the key properties of methyl 4-methyl-2-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,3-thiazol-4-yl]-5H-1,3-thiazole-4-carboxylate?
methyl 4-methyl-2-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,3-thiazol-4-yl]-5H-1,3-thiazole-4-carboxylate has a molecular weight of 371.48 g/mol, XLogP of 2.59, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-methyl-2-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,3-thiazol-4-yl]-5H-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 70260133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).