[(2R,3S)-3-[[4-chloro-2-(6-chloro-3-methoxyquinolin-8-yl)-5-fluoro-1,3-benzothiazol-6-yl]oxy]butan-2-yl] N-(5-methoxy-3-pyridinyl)carbamate

C28H23Cl2FN4O5S — CID 139523009

IUPAC[(2R,3S)-3-[[4-chloro-2-(6-chloro-3-methoxyquinolin-8-yl)-5-fluoro-1,3-benzothiazol-6-yl]oxy]butan-2-yl] N-(5-methoxy-3-pyridinyl)carbamate
SMILESCOc1cncc(NC(=O)O[C@H](C)[C@H](C)Oc2cc3sc(-c4cc(Cl)cc5cc(OC)cnc45)nc3c(Cl)c2F)c1
InChIInChI=1S/C28H23Cl2FN4O5S/c1-13(14(2)40-28(36)34-17-8-19(38-4)11-32-10-17)39-21-9-22-26(23(30)24(21)31)35-27(41-22)20-7-16(29)5-15-6-18(37-3)12-33-25(15)20/h5-14H,1-4H3,(H,34,36)/t13-,14+/m0/s1
InChIKeyUUPWXBDXYXFSGV-UONOGXRCSA-N
MW617.49 g/mol
LogP7.77
Rot. Bonds8

About [(2R,3S)-3-[[4-chloro-2-(6-chloro-3-methoxyquinolin-8-yl)-5-fluoro-1,3-benzothiazol-6-yl]oxy]butan-2-yl] N-(5-methoxy-3-pyridinyl)carbamate

[(2R,3S)-3-[[4-chloro-2-(6-chloro-3-methoxyquinolin-8-yl)-5-fluoro-1,3-benzothiazol-6-yl]oxy]butan-2-yl] N-(5-methoxy-3-pyridinyl)carbamate (PubChem CID 139523009) has the molecular formula C28H23Cl2FN4O5S and a molecular weight of 617.49 g/mol. Its IUPAC name is [(2R,3S)-3-[[4-chloro-2-(6-chloro-3-methoxyquinolin-8-yl)-5-fluoro-1,3-benzothiazol-6-yl]oxy]butan-2-yl] N-(5-methoxy-3-pyridinyl)carbamate.

Molecular Properties

Compound Name[(2R,3S)-3-[[4-chloro-2-(6-chloro-3-methoxyquinolin-8-yl)-5-fluoro-1,3-benzothiazol-6-yl]oxy]butan-2-yl] N-(5-methoxy-3-pyridinyl)carbamate
PubChem CID139523009
Molecular FormulaC28H23Cl2FN4O5S
Molecular Weight617.49 g/mol
Exact Mass616.08
IUPAC Name[(2R,3S)-3-[[4-chloro-2-(6-chloro-3-methoxyquinolin-8-yl)-5-fluoro-1,3-benzothiazol-6-yl]oxy]butan-2-yl] N-(5-methoxy-3-pyridinyl)carbamate
SMILESCOc1cncc(NC(=O)O[C@H](C)[C@H](C)Oc2cc3sc(-c4cc(Cl)cc5cc(OC)cnc45)nc3c(Cl)c2F)c1
InChIInChI=1S/C28H23Cl2FN4O5S/c1-13(14(2)40-28(36)34-17-8-19(38-4)11-32-10-17)39-21-9-22-26(23(30)24(21)31)35-27(41-22)20-7-16(29)5-15-6-18(37-3)12-33-25(15)20/h5-14H,1-4H3,(H,34,36)/t13-,14+/m0/s1
InChIKeyUUPWXBDXYXFSGV-UONOGXRCSA-N
XLogP7.77
TPSA104.69 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.49
LogP ≤ 57.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze [(2R,3S)-3-[[4-chloro-2-(6-chloro-3-methoxyquinolin-8-yl)-5-fluoro-1,3-benzothiazol-6-yl]oxy]butan-2-yl] N-(5-methoxy-3-pyridinyl)carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S)-3-[[4-chloro-2-(6-chloro-3-methoxyquinolin-8-yl)-5-fluoro-1,3-benzothiazol-6-yl]oxy]butan-2-yl] N-(5-methoxy-3-pyridinyl)carbamate?
The IUPAC name of [(2R,3S)-3-[[4-chloro-2-(6-chloro-3-methoxyquinolin-8-yl)-5-fluoro-1,3-benzothiazol-6-yl]oxy]butan-2-yl] N-(5-methoxy-3-pyridinyl)carbamate (CID 139523009) is [(2R,3S)-3-[[4-chloro-2-(6-chloro-3-methoxyquinolin-8-yl)-5-fluoro-1,3-benzothiazol-6-yl]oxy]butan-2-yl] N-(5-methoxy-3-pyridinyl)carbamate.
What is the SMILES notation for [(2R,3S)-3-[[4-chloro-2-(6-chloro-3-methoxyquinolin-8-yl)-5-fluoro-1,3-benzothiazol-6-yl]oxy]butan-2-yl] N-(5-methoxy-3-pyridinyl)carbamate?
The canonical SMILES for [(2R,3S)-3-[[4-chloro-2-(6-chloro-3-methoxyquinolin-8-yl)-5-fluoro-1,3-benzothiazol-6-yl]oxy]butan-2-yl] N-(5-methoxy-3-pyridinyl)carbamate is COc1cncc(NC(=O)O[C@H](C)[C@H](C)Oc2cc3sc(-c4cc(Cl)cc5cc(OC)cnc45)nc3c(Cl)c2F)c1.
What is the InChIKey of [(2R,3S)-3-[[4-chloro-2-(6-chloro-3-methoxyquinolin-8-yl)-5-fluoro-1,3-benzothiazol-6-yl]oxy]butan-2-yl] N-(5-methoxy-3-pyridinyl)carbamate?
The InChIKey is UUPWXBDXYXFSGV-UONOGXRCSA-N. The full InChI is InChI=1S/C28H23Cl2FN4O5S/c1-13(14(2)40-28(36)34-17-8-19(38-4)11-32-10-17)39-21-9-22-26(23(30)24(21)31)35-27(41-22)20-7-16(29)5-15-6-18(37-3)12-33-25(15)20/h5-14H,1-4H3,(H,34,36)/t13-,14+/m0/s1.
What are the key properties of [(2R,3S)-3-[[4-chloro-2-(6-chloro-3-methoxyquinolin-8-yl)-5-fluoro-1,3-benzothiazol-6-yl]oxy]butan-2-yl] N-(5-methoxy-3-pyridinyl)carbamate?
[(2R,3S)-3-[[4-chloro-2-(6-chloro-3-methoxyquinolin-8-yl)-5-fluoro-1,3-benzothiazol-6-yl]oxy]butan-2-yl] N-(5-methoxy-3-pyridinyl)carbamate has a molecular weight of 617.49 g/mol, XLogP of 7.77, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S)-3-[[4-chloro-2-(6-chloro-3-methoxyquinolin-8-yl)-5-fluoro-1,3-benzothiazol-6-yl]oxy]butan-2-yl] N-(5-methoxy-3-pyridinyl)carbamate is sourced from PubChem (CID 139523009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).