methyl N-[3-[(5-chloro-1,3-benzothiazol-2-yl)methoxy]-2,6-difluorobenzoyl]carbamate

C17H11ClF2N2O4S — CID 90153603

IUPACmethyl N-[3-[(5-chloro-1,3-benzothiazol-2-yl)methoxy]-2,6-difluorobenzoyl]carbamate
SMILESCOC(=O)NC(=O)c1c(F)ccc(OCc2nc3cc(Cl)ccc3s2)c1F
InChIInChI=1S/C17H11ClF2N2O4S/c1-25-17(24)22-16(23)14-9(19)3-4-11(15(14)20)26-7-13-21-10-6-8(18)2-5-12(10)27-13/h2-6H,7H2,1H3,(H,22,23,24)
InChIKeyDNZMSHPNJAVRAV-UHFFFAOYSA-N
MW412.80 g/mol
LogP4.30
Rot. Bonds4

About methyl N-[3-[(5-chloro-1,3-benzothiazol-2-yl)methoxy]-2,6-difluorobenzoyl]carbamate

methyl N-[3-[(5-chloro-1,3-benzothiazol-2-yl)methoxy]-2,6-difluorobenzoyl]carbamate (PubChem CID 90153603) has the molecular formula C17H11ClF2N2O4S and a molecular weight of 412.80 g/mol. Its IUPAC name is methyl N-[3-[(5-chloro-1,3-benzothiazol-2-yl)methoxy]-2,6-difluorobenzoyl]carbamate.

Molecular Properties

Compound Namemethyl N-[3-[(5-chloro-1,3-benzothiazol-2-yl)methoxy]-2,6-difluorobenzoyl]carbamate
PubChem CID90153603
Molecular FormulaC17H11ClF2N2O4S
Molecular Weight412.80 g/mol
Exact Mass412.01
IUPAC Namemethyl N-[3-[(5-chloro-1,3-benzothiazol-2-yl)methoxy]-2,6-difluorobenzoyl]carbamate
SMILESCOC(=O)NC(=O)c1c(F)ccc(OCc2nc3cc(Cl)ccc3s2)c1F
InChIInChI=1S/C17H11ClF2N2O4S/c1-25-17(24)22-16(23)14-9(19)3-4-11(15(14)20)26-7-13-21-10-6-8(18)2-5-12(10)27-13/h2-6H,7H2,1H3,(H,22,23,24)
InChIKeyDNZMSHPNJAVRAV-UHFFFAOYSA-N
XLogP4.30
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.80
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-[(5-chloro-1,3-benzothiazol-2-yl)methoxy]-N-(dimethylcarbamoyl)-2,6-difluorobenzamide
CID 90153610
3-[(5-chloro-1,3-benzothiazol-2-yl)methoxy]-N-[(3,5-ditert-butylphenyl)-hydroxymethyl]-2,6-difluorobenzamide
CID 138726228
3-[(5-chloro-1,3-benzothiazol-2-yl)methoxy]-2,6-difluoro-N-methylbenzamide;3,5-ditert-butylbenzaldehyde
CID 144625831
5-chloro-2-[(2,4-difluoro-3-methylphenoxy)methyl]-1,3-benzothiazole
CID 138725747
3-[(5-chloro-1,3-benzothiazol-2-yl)methoxy]-2,6-difluoro-N-[(4-methylpiperazin-1-yl)-phenylmethyl]benzamide
CID 71766855
N-[3-[(6-chloro-[1,3]thiazolo[5,4-b]pyridin-2-yl)methoxy]-2,6-difluorobenzoyl]carbamoyl fluoride
CID 118069617
3-[(5-chloro-1,3-benzothiazol-2-yl)methoxy]-2,6-difluoro-N-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]benzamide
CID 71767152
3-[(5-chloro-1,3-benzothiazol-2-yl)methoxy]-6-fluoro-2-methylbenzamide;ethane
CID 143542920
3-[(5-chloro-1,3-benzothiazol-2-yl)methoxy]-2-fluoro-N-methyl-6-(4-methylpiperazin-1-yl)benzamide
CID 138726027
3-[(6-chloro-[1,3]thiazolo[5,4-b]pyridin-2-yl)methoxy]-2,6-difluoro-N-(2-methylbutanoyl)benzamide
CID 90153608
3-[(5-chloro-1,3-benzothiazol-2-yl)methoxy]-2,6-difluoro-N-[[methyl-[2-methylidene-5-(trifluoromethyl)hepta-3,5-dienyl]amino]methyl]benzamide
CID 123523671
3-[(5-ethoxy-1,3-benzothiazol-2-yl)methoxy]-2,6-difluorobenzamide
CID 46237012

Frequently Asked Questions

What is the IUPAC name of methyl N-[3-[(5-chloro-1,3-benzothiazol-2-yl)methoxy]-2,6-difluorobenzoyl]carbamate?
The IUPAC name of methyl N-[3-[(5-chloro-1,3-benzothiazol-2-yl)methoxy]-2,6-difluorobenzoyl]carbamate (CID 90153603) is methyl N-[3-[(5-chloro-1,3-benzothiazol-2-yl)methoxy]-2,6-difluorobenzoyl]carbamate.
What is the SMILES notation for methyl N-[3-[(5-chloro-1,3-benzothiazol-2-yl)methoxy]-2,6-difluorobenzoyl]carbamate?
The canonical SMILES for methyl N-[3-[(5-chloro-1,3-benzothiazol-2-yl)methoxy]-2,6-difluorobenzoyl]carbamate is COC(=O)NC(=O)c1c(F)ccc(OCc2nc3cc(Cl)ccc3s2)c1F.
What is the InChIKey of methyl N-[3-[(5-chloro-1,3-benzothiazol-2-yl)methoxy]-2,6-difluorobenzoyl]carbamate?
The InChIKey is DNZMSHPNJAVRAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11ClF2N2O4S/c1-25-17(24)22-16(23)14-9(19)3-4-11(15(14)20)26-7-13-21-10-6-8(18)2-5-12(10)27-13/h2-6H,7H2,1H3,(H,22,23,24).
What are the key properties of methyl N-[3-[(5-chloro-1,3-benzothiazol-2-yl)methoxy]-2,6-difluorobenzoyl]carbamate?
methyl N-[3-[(5-chloro-1,3-benzothiazol-2-yl)methoxy]-2,6-difluorobenzoyl]carbamate has a molecular weight of 412.80 g/mol, XLogP of 4.30, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[3-[(5-chloro-1,3-benzothiazol-2-yl)methoxy]-2,6-difluorobenzoyl]carbamate is sourced from PubChem (CID 90153603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).