tert-butyl N-[2-[(E)-2-[3-bromo-4-(methoxymethoxy)phenyl]ethenyl]-1,3-benzothiazol-6-yl]carbamate

C22H23BrN2O4S — CID 151100927

IUPACtert-butyl N-[2-[(E)-2-[3-bromo-4-(methoxymethoxy)phenyl]ethenyl]-1,3-benzothiazol-6-yl]carbamate
SMILESCOCOc1ccc(/C=C/c2nc3ccc(NC(=O)OC(C)(C)C)cc3s2)cc1Br
InChIInChI=1S/C22H23BrN2O4S/c1-22(2,3)29-21(26)24-15-7-8-17-19(12-15)30-20(25-17)10-6-14-5-9-18(16(23)11-14)28-13-27-4/h5-12H,13H2,1-4H3,(H,24,26)/b10-6+
InChIKeyMOCHVGQLFVYGQU-UXBLZVDNSA-N
MW491.41 g/mol
LogP6.56
Rot. Bonds6

About tert-butyl N-[2-[(E)-2-[3-bromo-4-(methoxymethoxy)phenyl]ethenyl]-1,3-benzothiazol-6-yl]carbamate

tert-butyl N-[2-[(E)-2-[3-bromo-4-(methoxymethoxy)phenyl]ethenyl]-1,3-benzothiazol-6-yl]carbamate (PubChem CID 151100927) has the molecular formula C22H23BrN2O4S and a molecular weight of 491.41 g/mol. Its IUPAC name is tert-butyl N-[2-[(E)-2-[3-bromo-4-(methoxymethoxy)phenyl]ethenyl]-1,3-benzothiazol-6-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[(E)-2-[3-bromo-4-(methoxymethoxy)phenyl]ethenyl]-1,3-benzothiazol-6-yl]carbamate
PubChem CID151100927
Molecular FormulaC22H23BrN2O4S
Molecular Weight491.41 g/mol
Exact Mass490.06
IUPAC Nametert-butyl N-[2-[(E)-2-[3-bromo-4-(methoxymethoxy)phenyl]ethenyl]-1,3-benzothiazol-6-yl]carbamate
SMILESCOCOc1ccc(/C=C/c2nc3ccc(NC(=O)OC(C)(C)C)cc3s2)cc1Br
InChIInChI=1S/C22H23BrN2O4S/c1-22(2,3)29-21(26)24-15-7-8-17-19(12-15)30-20(25-17)10-6-14-5-9-18(16(23)11-14)28-13-27-4/h5-12H,13H2,1-4H3,(H,24,26)/b10-6+
InChIKeyMOCHVGQLFVYGQU-UXBLZVDNSA-N
XLogP6.56
TPSA69.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.41
LogP ≤ 56.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[5-formyl-2-(methoxymethoxy)phenyl]carbamate
CID 172603546
methyl-[5-[4-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-benzothiazol-2-yl]but-3-en-1-ynyl]-2-pyridinyl]carbamic acid
CID 175933107
(1E,4E)-1-[3-bromo-4-(methoxymethoxy)phenyl]-5-[3,5-dibromo-4-(methoxymethoxy)phenyl]penta-1,4-dien-3-one
CID 24827801
tert-butyl N-[6-[(2-methoxy-4-pyridinyl)amino]-1,3-benzothiazol-2-yl]carbamate
CID 168973718
methyl 2-[2-[[6-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-benzothiazole-2-carbonyl]amino]prop-2-enoylamino]prop-2-enoate
CID 169151437
tert-butyl N-[(Z)-(3-bromo-4-methoxyphenyl)methylideneamino]carbamate
CID 9074914
tert-butyl N-[4-(ethoxymethoxy)-3-formylphenyl]carbamate
CID 12067432
2-[4-[(Z)-2-(1,3-benzothiazol-2-yl)ethenyl]-2-methoxyphenoxy]acetic acid
CID 92945317
methyl 2-ethoxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
CID 166872941
methyl 4-[2-[3-methoxy-4-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]ethenyl]phenyl]ethenyl]benzoate
CID 140557843
methyl N-(2-cyano-1,3-benzothiazol-6-yl)carbamate
CID 58427735
3-[[3-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]phenyl]carbamoylamino]-2,2-dimethylpropanoic acid
CID 139681270

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[(E)-2-[3-bromo-4-(methoxymethoxy)phenyl]ethenyl]-1,3-benzothiazol-6-yl]carbamate?
The IUPAC name of tert-butyl N-[2-[(E)-2-[3-bromo-4-(methoxymethoxy)phenyl]ethenyl]-1,3-benzothiazol-6-yl]carbamate (CID 151100927) is tert-butyl N-[2-[(E)-2-[3-bromo-4-(methoxymethoxy)phenyl]ethenyl]-1,3-benzothiazol-6-yl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[(E)-2-[3-bromo-4-(methoxymethoxy)phenyl]ethenyl]-1,3-benzothiazol-6-yl]carbamate?
The canonical SMILES for tert-butyl N-[2-[(E)-2-[3-bromo-4-(methoxymethoxy)phenyl]ethenyl]-1,3-benzothiazol-6-yl]carbamate is COCOc1ccc(/C=C/c2nc3ccc(NC(=O)OC(C)(C)C)cc3s2)cc1Br.
What is the InChIKey of tert-butyl N-[2-[(E)-2-[3-bromo-4-(methoxymethoxy)phenyl]ethenyl]-1,3-benzothiazol-6-yl]carbamate?
The InChIKey is MOCHVGQLFVYGQU-UXBLZVDNSA-N. The full InChI is InChI=1S/C22H23BrN2O4S/c1-22(2,3)29-21(26)24-15-7-8-17-19(12-15)30-20(25-17)10-6-14-5-9-18(16(23)11-14)28-13-27-4/h5-12H,13H2,1-4H3,(H,24,26)/b10-6+.
What are the key properties of tert-butyl N-[2-[(E)-2-[3-bromo-4-(methoxymethoxy)phenyl]ethenyl]-1,3-benzothiazol-6-yl]carbamate?
tert-butyl N-[2-[(E)-2-[3-bromo-4-(methoxymethoxy)phenyl]ethenyl]-1,3-benzothiazol-6-yl]carbamate has a molecular weight of 491.41 g/mol, XLogP of 6.56, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[(E)-2-[3-bromo-4-(methoxymethoxy)phenyl]ethenyl]-1,3-benzothiazol-6-yl]carbamate is sourced from PubChem (CID 151100927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).