4-[[2-chloro-4-[(Z)-[(5S)-7-ethyl-6-methoxycarbonyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]-6-methoxyphenoxy]methyl]benzoic acid

C32H27ClN2O7S — CID 126052268

IUPAC4-[[2-chloro-4-[(Z)-[(5S)-7-ethyl-6-methoxycarbonyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]-6-methoxyphenoxy]methyl]benzoic acid
SMILESCCC1=C(C(=O)OC)[C@H](c2ccccc2)n2c(s/c(=C\c3cc(Cl)c(OCc4ccc(C(=O)O)cc4)c(OC)c3)c2=O)=N1
InChIInChI=1S/C32H27ClN2O7S/c1-4-23-26(31(39)41-3)27(20-8-6-5-7-9-20)35-29(36)25(43-32(35)34-23)16-19-14-22(33)28(24(15-19)40-2)42-17-18-10-12-21(13-11-18)30(37)38/h5-16,27H,4,17H2,1-3H3,(H,37,38)/b25-16-/t27-/m0/s1
InChIKeyIWHWCXOHHBAXST-BIWBSIMWSA-N
MW619.10 g/mol
LogP4.74
Rot. Bonds9

About 4-[[2-chloro-4-[(Z)-[(5S)-7-ethyl-6-methoxycarbonyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]-6-methoxyphenoxy]methyl]benzoic acid

4-[[2-chloro-4-[(Z)-[(5S)-7-ethyl-6-methoxycarbonyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]-6-methoxyphenoxy]methyl]benzoic acid (PubChem CID 126052268) has the molecular formula C32H27ClN2O7S and a molecular weight of 619.10 g/mol. Its IUPAC name is 4-[[2-chloro-4-[(Z)-[(5S)-7-ethyl-6-methoxycarbonyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]-6-methoxyphenoxy]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[2-chloro-4-[(Z)-[(5S)-7-ethyl-6-methoxycarbonyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]-6-methoxyphenoxy]methyl]benzoic acid
PubChem CID126052268
Molecular FormulaC32H27ClN2O7S
Molecular Weight619.10 g/mol
Exact Mass618.12
IUPAC Name4-[[2-chloro-4-[(Z)-[(5S)-7-ethyl-6-methoxycarbonyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]-6-methoxyphenoxy]methyl]benzoic acid
SMILESCCC1=C(C(=O)OC)[C@H](c2ccccc2)n2c(s/c(=C\c3cc(Cl)c(OCc4ccc(C(=O)O)cc4)c(OC)c3)c2=O)=N1
InChIInChI=1S/C32H27ClN2O7S/c1-4-23-26(31(39)41-3)27(20-8-6-5-7-9-20)35-29(36)25(43-32(35)34-23)16-19-14-22(33)28(24(15-19)40-2)42-17-18-10-12-21(13-11-18)30(37)38/h5-16,27H,4,17H2,1-3H3,(H,37,38)/b25-16-/t27-/m0/s1
InChIKeyIWHWCXOHHBAXST-BIWBSIMWSA-N
XLogP4.74
TPSA116.42 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500619.10
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 4-[[2-chloro-4-[(Z)-[(5S)-7-ethyl-6-methoxycarbonyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]-6-methoxyphenoxy]methyl]benzoic acid with MolForge

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Related Compounds

methyl (2Z,5R)-2-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126053806
methyl (2Z,5R)-2-[[3,5-dichloro-4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126042574
methyl (2Z,5R)-2-[[3-chloro-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126036246
methyl (2Z,5R)-2-[[3-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126037813
methyl (2Z,5S)-2-[[3,5-dichloro-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126043658
methyl (2Z,5S)-2-[[4-[(2S)-butan-2-yl]oxy-3-chloro-5-methoxyphenyl]methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126043395
methyl (2Z,5S)-2-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126039651
methyl (2Z,5S)-2-[(3,5-dibromo-4-phenylmethoxyphenyl)methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126056792
methyl (2Z,5S)-2-[[3-chloro-5-ethoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126037558
methyl (2Z,5S)-2-[[4-[(2-chlorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126055741
methyl (2Z,5S)-2-[[3,5-dichloro-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126045406
methyl (2Z,5R)-2-[[3,5-dichloro-4-[(2-cyanophenyl)methoxy]phenyl]methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126040812

Frequently Asked Questions

What is the IUPAC name of 4-[[2-chloro-4-[(Z)-[(5S)-7-ethyl-6-methoxycarbonyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]-6-methoxyphenoxy]methyl]benzoic acid?
The IUPAC name of 4-[[2-chloro-4-[(Z)-[(5S)-7-ethyl-6-methoxycarbonyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]-6-methoxyphenoxy]methyl]benzoic acid (CID 126052268) is 4-[[2-chloro-4-[(Z)-[(5S)-7-ethyl-6-methoxycarbonyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]-6-methoxyphenoxy]methyl]benzoic acid.
What is the SMILES notation for 4-[[2-chloro-4-[(Z)-[(5S)-7-ethyl-6-methoxycarbonyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]-6-methoxyphenoxy]methyl]benzoic acid?
The canonical SMILES for 4-[[2-chloro-4-[(Z)-[(5S)-7-ethyl-6-methoxycarbonyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]-6-methoxyphenoxy]methyl]benzoic acid is CCC1=C(C(=O)OC)[C@H](c2ccccc2)n2c(s/c(=C\c3cc(Cl)c(OCc4ccc(C(=O)O)cc4)c(OC)c3)c2=O)=N1.
What is the InChIKey of 4-[[2-chloro-4-[(Z)-[(5S)-7-ethyl-6-methoxycarbonyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]-6-methoxyphenoxy]methyl]benzoic acid?
The InChIKey is IWHWCXOHHBAXST-BIWBSIMWSA-N. The full InChI is InChI=1S/C32H27ClN2O7S/c1-4-23-26(31(39)41-3)27(20-8-6-5-7-9-20)35-29(36)25(43-32(35)34-23)16-19-14-22(33)28(24(15-19)40-2)42-17-18-10-12-21(13-11-18)30(37)38/h5-16,27H,4,17H2,1-3H3,(H,37,38)/b25-16-/t27-/m0/s1.
What are the key properties of 4-[[2-chloro-4-[(Z)-[(5S)-7-ethyl-6-methoxycarbonyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]-6-methoxyphenoxy]methyl]benzoic acid?
4-[[2-chloro-4-[(Z)-[(5S)-7-ethyl-6-methoxycarbonyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]-6-methoxyphenoxy]methyl]benzoic acid has a molecular weight of 619.10 g/mol, XLogP of 4.74, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-chloro-4-[(Z)-[(5S)-7-ethyl-6-methoxycarbonyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]-6-methoxyphenoxy]methyl]benzoic acid is sourced from PubChem (CID 126052268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).