[6-[4-chloro-3-[(5-thiophen-3-yl-1,3-thiazol-2-yl)methyl]phenyl]-3,4,5-trihydroxyoxan-2-yl]methyl 3,4-dimethoxybenzoate

C29H28ClNO8S2 — CID 77393869

IUPAC[6-[4-chloro-3-[(5-thiophen-3-yl-1,3-thiazol-2-yl)methyl]phenyl]-3,4,5-trihydroxyoxan-2-yl]methyl 3,4-dimethoxybenzoate
SMILESCOc1ccc(C(=O)OCC2OC(c3ccc(Cl)c(Cc4ncc(-c5ccsc5)s4)c3)C(O)C(O)C2O)cc1OC
InChIInChI=1S/C29H28ClNO8S2/c1-36-20-6-4-16(10-21(20)37-2)29(35)38-13-22-25(32)26(33)27(34)28(39-22)15-3-5-19(30)18(9-15)11-24-31-12-23(41-24)17-7-8-40-14-17/h3-10,12,14,22,25-28,32-34H,11,13H2,1-2H3
InChIKeyBGJAOAYAILEDGK-UHFFFAOYSA-N
MW618.13 g/mol
LogP4.51
Rot. Bonds9

About [6-[4-chloro-3-[(5-thiophen-3-yl-1,3-thiazol-2-yl)methyl]phenyl]-3,4,5-trihydroxyoxan-2-yl]methyl 3,4-dimethoxybenzoate

[6-[4-chloro-3-[(5-thiophen-3-yl-1,3-thiazol-2-yl)methyl]phenyl]-3,4,5-trihydroxyoxan-2-yl]methyl 3,4-dimethoxybenzoate (PubChem CID 77393869) has the molecular formula C29H28ClNO8S2 and a molecular weight of 618.13 g/mol. Its IUPAC name is [6-[4-chloro-3-[(5-thiophen-3-yl-1,3-thiazol-2-yl)methyl]phenyl]-3,4,5-trihydroxyoxan-2-yl]methyl 3,4-dimethoxybenzoate.

Molecular Properties

Compound Name[6-[4-chloro-3-[(5-thiophen-3-yl-1,3-thiazol-2-yl)methyl]phenyl]-3,4,5-trihydroxyoxan-2-yl]methyl 3,4-dimethoxybenzoate
PubChem CID77393869
Molecular FormulaC29H28ClNO8S2
Molecular Weight618.13 g/mol
Exact Mass617.09
IUPAC Name[6-[4-chloro-3-[(5-thiophen-3-yl-1,3-thiazol-2-yl)methyl]phenyl]-3,4,5-trihydroxyoxan-2-yl]methyl 3,4-dimethoxybenzoate
SMILESCOc1ccc(C(=O)OCC2OC(c3ccc(Cl)c(Cc4ncc(-c5ccsc5)s4)c3)C(O)C(O)C2O)cc1OC
InChIInChI=1S/C29H28ClNO8S2/c1-36-20-6-4-16(10-21(20)37-2)29(35)38-13-22-25(32)26(33)27(34)28(39-22)15-3-5-19(30)18(9-15)11-24-31-12-23(41-24)17-7-8-40-14-17/h3-10,12,14,22,25-28,32-34H,11,13H2,1-2H3
InChIKeyBGJAOAYAILEDGK-UHFFFAOYSA-N
XLogP4.51
TPSA127.57 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.13
LogP ≤ 54.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze [6-[4-chloro-3-[(5-thiophen-3-yl-1,3-thiazol-2-yl)methyl]phenyl]-3,4,5-trihydroxyoxan-2-yl]methyl 3,4-dimethoxybenzoate with MolForge

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Related Compounds

[(2R,3S,4R,5R,6S)-6-[4-chloro-3-[(5-thiophen-3-yl-1,3-thiazol-2-yl)methyl]phenyl]-3,4,5-trihydroxyoxan-2-yl]methyl (2S,3S)-2-amino-3-methylpentanoate
CID 67995538
[6-[4-chloro-3-[(5-thiophen-3-yl-1,3-thiazol-2-yl)methyl]phenyl]-3,4,5-trihydroxyoxan-2-yl]methyl prop-2-enyl carbonate
CID 123196042
[(2R,3S,4R,5R,6S)-6-[4-chloro-3-[(5-thiophen-3-yl-1,3-thiazol-2-yl)methyl]phenyl]-3,4,5-trihydroxyoxan-2-yl] pentyl carbonate
CID 54769755
tert-butyl [(2R,3S,4R,5R,6S)-6-[4-chloro-3-[[5-(furan-2-yl)-1,3-thiazol-2-yl]methyl]phenyl]-3,4,5-trihydroxyoxan-2-yl]methyl carbonate
CID 140604825
benzyl [(2R,3S,4R,5R,6S)-6-[4-chloro-3-[[5-(furan-2-yl)-1,3-thiazol-2-yl]methyl]phenyl]-3,4,5-trihydroxyoxan-2-yl]methyl carbonate
CID 140604830
(2S,3R,4S,5S,6R)-2-[4-chloro-3-[(2-thiophen-3-ylpyrimidin-5-yl)methyl]phenyl]-6-ethyloxane-3,4,5-triol
CID 52949970
(2S,3R,4R,5S,6S)-2-[4-chloro-3-[[5-(furan-2-yl)-1,3-thiazol-2-yl]methyl]phenyl]-6-(iodomethyl)oxane-3,4,5-triol
CID 86680892
(2S,3R,4R,5S,6R)-2-[4-chloro-3-[[5-(furan-2-yl)-1,3-thiazol-2-yl]methyl]phenyl]-6-methyloxane-3,4,5-triol
CID 123741023
(2S,3R,4R,5S,6R)-2-[4-chloro-3-[[5-(2-methyl-4-pyridinyl)-1,3,4-thiadiazol-2-yl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 46229316
4-[5-[[2-chloro-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]methyl]thiophen-2-yl]benzamide
CID 66607236
[(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl 3-methoxy-4-phenylmethoxybenzoate
CID 161168989
[(2R,3S,4S,5R,6S)-6-[4-[(3S,3aR,6S,6aR)-3-(4-hydroxy-3-methoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-2-methoxyphenoxy]-3,4,5-trihydroxyoxan-2-yl]methyl 4-hydroxy-3-methoxybenzoate
CID 78319676

Frequently Asked Questions

What is the IUPAC name of [6-[4-chloro-3-[(5-thiophen-3-yl-1,3-thiazol-2-yl)methyl]phenyl]-3,4,5-trihydroxyoxan-2-yl]methyl 3,4-dimethoxybenzoate?
The IUPAC name of [6-[4-chloro-3-[(5-thiophen-3-yl-1,3-thiazol-2-yl)methyl]phenyl]-3,4,5-trihydroxyoxan-2-yl]methyl 3,4-dimethoxybenzoate (CID 77393869) is [6-[4-chloro-3-[(5-thiophen-3-yl-1,3-thiazol-2-yl)methyl]phenyl]-3,4,5-trihydroxyoxan-2-yl]methyl 3,4-dimethoxybenzoate.
What is the SMILES notation for [6-[4-chloro-3-[(5-thiophen-3-yl-1,3-thiazol-2-yl)methyl]phenyl]-3,4,5-trihydroxyoxan-2-yl]methyl 3,4-dimethoxybenzoate?
The canonical SMILES for [6-[4-chloro-3-[(5-thiophen-3-yl-1,3-thiazol-2-yl)methyl]phenyl]-3,4,5-trihydroxyoxan-2-yl]methyl 3,4-dimethoxybenzoate is COc1ccc(C(=O)OCC2OC(c3ccc(Cl)c(Cc4ncc(-c5ccsc5)s4)c3)C(O)C(O)C2O)cc1OC.
What is the InChIKey of [6-[4-chloro-3-[(5-thiophen-3-yl-1,3-thiazol-2-yl)methyl]phenyl]-3,4,5-trihydroxyoxan-2-yl]methyl 3,4-dimethoxybenzoate?
The InChIKey is BGJAOAYAILEDGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28ClNO8S2/c1-36-20-6-4-16(10-21(20)37-2)29(35)38-13-22-25(32)26(33)27(34)28(39-22)15-3-5-19(30)18(9-15)11-24-31-12-23(41-24)17-7-8-40-14-17/h3-10,12,14,22,25-28,32-34H,11,13H2,1-2H3.
What are the key properties of [6-[4-chloro-3-[(5-thiophen-3-yl-1,3-thiazol-2-yl)methyl]phenyl]-3,4,5-trihydroxyoxan-2-yl]methyl 3,4-dimethoxybenzoate?
[6-[4-chloro-3-[(5-thiophen-3-yl-1,3-thiazol-2-yl)methyl]phenyl]-3,4,5-trihydroxyoxan-2-yl]methyl 3,4-dimethoxybenzoate has a molecular weight of 618.13 g/mol, XLogP of 4.51, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[4-chloro-3-[(5-thiophen-3-yl-1,3-thiazol-2-yl)methyl]phenyl]-3,4,5-trihydroxyoxan-2-yl]methyl 3,4-dimethoxybenzoate is sourced from PubChem (CID 77393869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).