[(7R)-2-[6-chloro-3-(difluoromethoxy)quinolin-8-yl]-5-fluoro-7,8-dihydrofuro[2,3-g][1,3]benzothiazol-7-yl]methyl N-(2-methylpyrimidin-5-yl)carbamate

C26H17ClF3N5O4S — CID 134175116

IUPAC[(7R)-2-[6-chloro-3-(difluoromethoxy)quinolin-8-yl]-5-fluoro-7,8-dihydrofuro[2,3-g][1,3]benzothiazol-7-yl]methyl N-(2-methylpyrimidin-5-yl)carbamate
SMILESCc1ncc(NC(=O)OC[C@H]2Cc3c(c(F)cc4nc(-c5cc(Cl)cc6cc(OC(F)F)cnc56)sc34)O2)cn1
InChIInChI=1S/C26H17ClF3N5O4S/c1-11-31-7-14(8-32-11)34-26(36)37-10-16-5-18-22(38-16)19(28)6-20-23(18)40-24(35-20)17-4-13(27)2-12-3-15(39-25(29)30)9-33-21(12)17/h2-4,6-9,16,25H,5,10H2,1H3,(H,34,36)/t16-/m1/s1
InChIKeyHTDPATIVTDPMTR-MRXNPFEDSA-N
MW587.97 g/mol
LogP6.56
Rot. Bonds6

About [(7R)-2-[6-chloro-3-(difluoromethoxy)quinolin-8-yl]-5-fluoro-7,8-dihydrofuro[2,3-g][1,3]benzothiazol-7-yl]methyl N-(2-methylpyrimidin-5-yl)carbamate

[(7R)-2-[6-chloro-3-(difluoromethoxy)quinolin-8-yl]-5-fluoro-7,8-dihydrofuro[2,3-g][1,3]benzothiazol-7-yl]methyl N-(2-methylpyrimidin-5-yl)carbamate (PubChem CID 134175116) has the molecular formula C26H17ClF3N5O4S and a molecular weight of 587.97 g/mol. Its IUPAC name is [(7R)-2-[6-chloro-3-(difluoromethoxy)quinolin-8-yl]-5-fluoro-7,8-dihydrofuro[2,3-g][1,3]benzothiazol-7-yl]methyl N-(2-methylpyrimidin-5-yl)carbamate.

Molecular Properties

Compound Name[(7R)-2-[6-chloro-3-(difluoromethoxy)quinolin-8-yl]-5-fluoro-7,8-dihydrofuro[2,3-g][1,3]benzothiazol-7-yl]methyl N-(2-methylpyrimidin-5-yl)carbamate
PubChem CID134175116
Molecular FormulaC26H17ClF3N5O4S
Molecular Weight587.97 g/mol
Exact Mass587.06
IUPAC Name[(7R)-2-[6-chloro-3-(difluoromethoxy)quinolin-8-yl]-5-fluoro-7,8-dihydrofuro[2,3-g][1,3]benzothiazol-7-yl]methyl N-(2-methylpyrimidin-5-yl)carbamate
SMILESCc1ncc(NC(=O)OC[C@H]2Cc3c(c(F)cc4nc(-c5cc(Cl)cc6cc(OC(F)F)cnc56)sc34)O2)cn1
InChIInChI=1S/C26H17ClF3N5O4S/c1-11-31-7-14(8-32-11)34-26(36)37-10-16-5-18-22(38-16)19(28)6-20-23(18)40-24(35-20)17-4-13(27)2-12-3-15(39-25(29)30)9-33-21(12)17/h2-4,6-9,16,25H,5,10H2,1H3,(H,34,36)/t16-/m1/s1
InChIKeyHTDPATIVTDPMTR-MRXNPFEDSA-N
XLogP6.56
TPSA108.35 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.97
LogP ≤ 56.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze [(7R)-2-[6-chloro-3-(difluoromethoxy)quinolin-8-yl]-5-fluoro-7,8-dihydrofuro[2,3-g][1,3]benzothiazol-7-yl]methyl N-(2-methylpyrimidin-5-yl)carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(7R)-2-[6-chloro-3-(difluoromethoxy)quinolin-8-yl]-5-fluoro-7,8-dihydrofuro[2,3-g][1,3]benzothiazol-7-yl]methyl N-(2-methylpyrimidin-5-yl)carbamate?
The IUPAC name of [(7R)-2-[6-chloro-3-(difluoromethoxy)quinolin-8-yl]-5-fluoro-7,8-dihydrofuro[2,3-g][1,3]benzothiazol-7-yl]methyl N-(2-methylpyrimidin-5-yl)carbamate (CID 134175116) is [(7R)-2-[6-chloro-3-(difluoromethoxy)quinolin-8-yl]-5-fluoro-7,8-dihydrofuro[2,3-g][1,3]benzothiazol-7-yl]methyl N-(2-methylpyrimidin-5-yl)carbamate.
What is the SMILES notation for [(7R)-2-[6-chloro-3-(difluoromethoxy)quinolin-8-yl]-5-fluoro-7,8-dihydrofuro[2,3-g][1,3]benzothiazol-7-yl]methyl N-(2-methylpyrimidin-5-yl)carbamate?
The canonical SMILES for [(7R)-2-[6-chloro-3-(difluoromethoxy)quinolin-8-yl]-5-fluoro-7,8-dihydrofuro[2,3-g][1,3]benzothiazol-7-yl]methyl N-(2-methylpyrimidin-5-yl)carbamate is Cc1ncc(NC(=O)OC[C@H]2Cc3c(c(F)cc4nc(-c5cc(Cl)cc6cc(OC(F)F)cnc56)sc34)O2)cn1.
What is the InChIKey of [(7R)-2-[6-chloro-3-(difluoromethoxy)quinolin-8-yl]-5-fluoro-7,8-dihydrofuro[2,3-g][1,3]benzothiazol-7-yl]methyl N-(2-methylpyrimidin-5-yl)carbamate?
The InChIKey is HTDPATIVTDPMTR-MRXNPFEDSA-N. The full InChI is InChI=1S/C26H17ClF3N5O4S/c1-11-31-7-14(8-32-11)34-26(36)37-10-16-5-18-22(38-16)19(28)6-20-23(18)40-24(35-20)17-4-13(27)2-12-3-15(39-25(29)30)9-33-21(12)17/h2-4,6-9,16,25H,5,10H2,1H3,(H,34,36)/t16-/m1/s1.
What are the key properties of [(7R)-2-[6-chloro-3-(difluoromethoxy)quinolin-8-yl]-5-fluoro-7,8-dihydrofuro[2,3-g][1,3]benzothiazol-7-yl]methyl N-(2-methylpyrimidin-5-yl)carbamate?
[(7R)-2-[6-chloro-3-(difluoromethoxy)quinolin-8-yl]-5-fluoro-7,8-dihydrofuro[2,3-g][1,3]benzothiazol-7-yl]methyl N-(2-methylpyrimidin-5-yl)carbamate has a molecular weight of 587.97 g/mol, XLogP of 6.56, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(7R)-2-[6-chloro-3-(difluoromethoxy)quinolin-8-yl]-5-fluoro-7,8-dihydrofuro[2,3-g][1,3]benzothiazol-7-yl]methyl N-(2-methylpyrimidin-5-yl)carbamate is sourced from PubChem (CID 134175116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).