methyl N-[7-(2-bromopropanoyl)-4,5,6-trimethyl-1,3-benzothiazol-2-yl]carbamate

C15H17BrN2O3S — CID 22970766

IUPACmethyl N-[7-(2-bromopropanoyl)-4,5,6-trimethyl-1,3-benzothiazol-2-yl]carbamate
SMILESCOC(=O)Nc1nc2c(C)c(C)c(C)c(C(=O)C(C)Br)c2s1
InChIInChI=1S/C15H17BrN2O3S/c1-6-7(2)10(12(19)9(4)16)13-11(8(6)3)17-14(22-13)18-15(20)21-5/h9H,1-5H3,(H,17,18,20)
InChIKeyFUSJOLNZAMCXEE-UHFFFAOYSA-N
MW385.28 g/mol
LogP4.37
Rot. Bonds3

About methyl N-[7-(2-bromopropanoyl)-4,5,6-trimethyl-1,3-benzothiazol-2-yl]carbamate

methyl N-[7-(2-bromopropanoyl)-4,5,6-trimethyl-1,3-benzothiazol-2-yl]carbamate (PubChem CID 22970766) has the molecular formula C15H17BrN2O3S and a molecular weight of 385.28 g/mol. Its IUPAC name is methyl N-[7-(2-bromopropanoyl)-4,5,6-trimethyl-1,3-benzothiazol-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[7-(2-bromopropanoyl)-4,5,6-trimethyl-1,3-benzothiazol-2-yl]carbamate
PubChem CID22970766
Molecular FormulaC15H17BrN2O3S
Molecular Weight385.28 g/mol
Exact Mass384.01
IUPAC Namemethyl N-[7-(2-bromopropanoyl)-4,5,6-trimethyl-1,3-benzothiazol-2-yl]carbamate
SMILESCOC(=O)Nc1nc2c(C)c(C)c(C)c(C(=O)C(C)Br)c2s1
InChIInChI=1S/C15H17BrN2O3S/c1-6-7(2)10(12(19)9(4)16)13-11(8(6)3)17-14(22-13)18-15(20)21-5/h9H,1-5H3,(H,17,18,20)
InChIKeyFUSJOLNZAMCXEE-UHFFFAOYSA-N
XLogP4.37
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.28
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

methyl N-[7-(2-bromo-1-hydroxypropyl)-4-methoxy-1,3-benzothiazol-2-yl]carbamate
CID 86584928
N-(6-hydroxy-4,5,7-trimethyl-1,3-benzothiazol-2-yl)-2-methylpropanamide
CID 14700264
methyl N-(4-propan-2-yl-1,3-thiazol-2-yl)carbamate
CID 58913263
ethyl 3-[(6-hydroxy-4,5,7-trimethyl-1,3-benzothiazol-2-yl)amino]-3-oxopropanoate
CID 14700276
(2S)-2-bromo-N-(4-bromo-6,7-dimethyl-1,3-benzothiazol-2-yl)pentanamide
CID 28662435
2,6-dimethoxy-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)benzamide
CID 7193103
(2R)-2-bromo-N-(6-bromo-4,7-dimethyl-1,3-benzothiazol-2-yl)pentanamide
CID 28662422
methyl N-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d][1,3]thiazol-2-yl)carbamate
CID 548126
methyl N-(5-bromo-4-nitro-1,3-thiazol-2-yl)carbamate
CID 141454020
[7-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-benzothiazol-4-yl]boronic acid
CID 170991937
tert-butyl N-(4-bromo-5,7-difluoro-1,3-benzothiazol-2-yl)carbamate
CID 172868672
methyl N-[2-[(4,6-dimethyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]carbamate
CID 47299822

Frequently Asked Questions

What is the IUPAC name of methyl N-[7-(2-bromopropanoyl)-4,5,6-trimethyl-1,3-benzothiazol-2-yl]carbamate?
The IUPAC name of methyl N-[7-(2-bromopropanoyl)-4,5,6-trimethyl-1,3-benzothiazol-2-yl]carbamate (CID 22970766) is methyl N-[7-(2-bromopropanoyl)-4,5,6-trimethyl-1,3-benzothiazol-2-yl]carbamate.
What is the SMILES notation for methyl N-[7-(2-bromopropanoyl)-4,5,6-trimethyl-1,3-benzothiazol-2-yl]carbamate?
The canonical SMILES for methyl N-[7-(2-bromopropanoyl)-4,5,6-trimethyl-1,3-benzothiazol-2-yl]carbamate is COC(=O)Nc1nc2c(C)c(C)c(C)c(C(=O)C(C)Br)c2s1.
What is the InChIKey of methyl N-[7-(2-bromopropanoyl)-4,5,6-trimethyl-1,3-benzothiazol-2-yl]carbamate?
The InChIKey is FUSJOLNZAMCXEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrN2O3S/c1-6-7(2)10(12(19)9(4)16)13-11(8(6)3)17-14(22-13)18-15(20)21-5/h9H,1-5H3,(H,17,18,20).
What are the key properties of methyl N-[7-(2-bromopropanoyl)-4,5,6-trimethyl-1,3-benzothiazol-2-yl]carbamate?
methyl N-[7-(2-bromopropanoyl)-4,5,6-trimethyl-1,3-benzothiazol-2-yl]carbamate has a molecular weight of 385.28 g/mol, XLogP of 4.37, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[7-(2-bromopropanoyl)-4,5,6-trimethyl-1,3-benzothiazol-2-yl]carbamate is sourced from PubChem (CID 22970766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).