ethane;methyl 4-bromo-5-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-benzothiazole-6-carboxylate

C17H23BrN2O5S — CID 143810433

IUPACethane;methyl 4-bromo-5-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-benzothiazole-6-carboxylate
SMILESCC.COC(=O)c1cc2sc(NC(=O)OC(C)(C)C)nc2c(Br)c1OC
InChIInChI=1S/C15H17BrN2O5S.C2H6/c1-15(2,3)23-14(20)18-13-17-10-8(24-13)6-7(12(19)22-5)11(21-4)9(10)16;1-2/h6H,1-5H3,(H,17,18,20);1-2H3
InChIKeyFAESQZZWWRKDFO-UHFFFAOYSA-N
MW447.35 g/mol
LogP5.23
Rot. Bonds3

About ethane;methyl 4-bromo-5-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-benzothiazole-6-carboxylate

ethane;methyl 4-bromo-5-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-benzothiazole-6-carboxylate (PubChem CID 143810433) has the molecular formula C17H23BrN2O5S and a molecular weight of 447.35 g/mol. Its IUPAC name is ethane;methyl 4-bromo-5-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-benzothiazole-6-carboxylate.

Molecular Properties

Compound Nameethane;methyl 4-bromo-5-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-benzothiazole-6-carboxylate
PubChem CID143810433
Molecular FormulaC17H23BrN2O5S
Molecular Weight447.35 g/mol
Exact Mass446.05
IUPAC Nameethane;methyl 4-bromo-5-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-benzothiazole-6-carboxylate
SMILESCC.COC(=O)c1cc2sc(NC(=O)OC(C)(C)C)nc2c(Br)c1OC
InChIInChI=1S/C15H17BrN2O5S.C2H6/c1-15(2,3)23-14(20)18-13-17-10-8(24-13)6-7(12(19)22-5)11(21-4)9(10)16;1-2/h6H,1-5H3,(H,17,18,20);1-2H3
InChIKeyFAESQZZWWRKDFO-UHFFFAOYSA-N
XLogP5.23
TPSA86.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.35
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethane;methyl 4-bromo-5-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-benzothiazole-6-carboxylate with MolForge

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Related Compounds

tert-butyl N-(4-bromo-5,7-difluoro-1,3-benzothiazol-2-yl)carbamate
CID 172868672
methyl 2-chloro-5-fluoro-6-[7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-benzothiazol-4-yl]pyridine-3-carboxylate
CID 156773682
tert-butyl N-[4-bromo-6-(pyridin-3-ylcarbamoyl)-1,3-benzothiazol-2-yl]carbamate
CID 177330823
2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-benzothiazole-6-carboxylic acid
CID 2756763
tert-butyl N-(5-bromo-4-formyl-1,3-thiazol-2-yl)carbamate;methoxymethane
CID 143508847
methyl 2-[[4-bromo-2-[(2-methoxy-2-oxoethyl)amino]-[1,3]thiazolo[4,5-f][1,3]benzothiazol-6-yl]amino]acetate
CID 24890286
methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]naphthalene-1-carboxylate
CID 172528833
methyl 4-chloro-7-methoxy-2-(methylamino)-1,3-benzothiazole-6-carboxylate
CID 82549217
methyl 4-chloro-2-(ethylamino)-7-methoxy-1,3-benzothiazole-6-carboxylate
CID 82549216
methyl 2-bromo-4-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
CID 146273918
tert-butyl N-(5-cyano-1,3-benzothiazol-2-yl)carbamate
CID 137332820
methyl 6-bromo-5-methoxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-2-carboxylate
CID 168977230

Frequently Asked Questions

What is the IUPAC name of ethane;methyl 4-bromo-5-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-benzothiazole-6-carboxylate?
The IUPAC name of ethane;methyl 4-bromo-5-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-benzothiazole-6-carboxylate (CID 143810433) is ethane;methyl 4-bromo-5-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-benzothiazole-6-carboxylate.
What is the SMILES notation for ethane;methyl 4-bromo-5-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-benzothiazole-6-carboxylate?
The canonical SMILES for ethane;methyl 4-bromo-5-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-benzothiazole-6-carboxylate is CC.COC(=O)c1cc2sc(NC(=O)OC(C)(C)C)nc2c(Br)c1OC.
What is the InChIKey of ethane;methyl 4-bromo-5-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-benzothiazole-6-carboxylate?
The InChIKey is FAESQZZWWRKDFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrN2O5S.C2H6/c1-15(2,3)23-14(20)18-13-17-10-8(24-13)6-7(12(19)22-5)11(21-4)9(10)16;1-2/h6H,1-5H3,(H,17,18,20);1-2H3.
What are the key properties of ethane;methyl 4-bromo-5-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-benzothiazole-6-carboxylate?
ethane;methyl 4-bromo-5-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-benzothiazole-6-carboxylate has a molecular weight of 447.35 g/mol, XLogP of 5.23, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methyl 4-bromo-5-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-benzothiazole-6-carboxylate is sourced from PubChem (CID 143810433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).