2-methoxyethyl (2Z,5S)-5-[4-(furan-2-carbonyloxy)phenyl]-7-methyl-3-oxo-2-(2-oxo-1-prop-2-enylindol-3-ylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C33H27N3O8S — CID 98131604

IUPAC2-methoxyethyl (2Z,5S)-5-[4-(furan-2-carbonyloxy)phenyl]-7-methyl-3-oxo-2-(2-oxo-1-prop-2-enylindol-3-ylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESC=CCN1C(=O)/C(=c2\sc3n(c2=O)[C@@H](c2ccc(OC(=O)c4ccco4)cc2)C(C(=O)OCCOC)=C(C)N=3)c2ccccc21
InChIInChI=1S/C33H27N3O8S/c1-4-15-35-23-9-6-5-8-22(23)26(29(35)37)28-30(38)36-27(25(19(2)34-33(36)45-28)32(40)43-18-17-41-3)20-11-13-21(14-12-20)44-31(39)24-10-7-16-42-24/h4-14,16,27H,1,15,17-18H2,2-3H3/b28-26-/t27-/m0/s1
InChIKeySEELTSUTVZZQTE-UYUFHXMSSA-N
MW625.66 g/mol
LogP3.14
Rot. Bonds9

About 2-methoxyethyl (2Z,5S)-5-[4-(furan-2-carbonyloxy)phenyl]-7-methyl-3-oxo-2-(2-oxo-1-prop-2-enylindol-3-ylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

2-methoxyethyl (2Z,5S)-5-[4-(furan-2-carbonyloxy)phenyl]-7-methyl-3-oxo-2-(2-oxo-1-prop-2-enylindol-3-ylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 98131604) has the molecular formula C33H27N3O8S and a molecular weight of 625.66 g/mol. Its IUPAC name is 2-methoxyethyl (2Z,5S)-5-[4-(furan-2-carbonyloxy)phenyl]-7-methyl-3-oxo-2-(2-oxo-1-prop-2-enylindol-3-ylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Name2-methoxyethyl (2Z,5S)-5-[4-(furan-2-carbonyloxy)phenyl]-7-methyl-3-oxo-2-(2-oxo-1-prop-2-enylindol-3-ylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
PubChem CID98131604
Molecular FormulaC33H27N3O8S
Molecular Weight625.66 g/mol
Exact Mass625.15
IUPAC Name2-methoxyethyl (2Z,5S)-5-[4-(furan-2-carbonyloxy)phenyl]-7-methyl-3-oxo-2-(2-oxo-1-prop-2-enylindol-3-ylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESC=CCN1C(=O)/C(=c2\sc3n(c2=O)[C@@H](c2ccc(OC(=O)c4ccco4)cc2)C(C(=O)OCCOC)=C(C)N=3)c2ccccc21
InChIInChI=1S/C33H27N3O8S/c1-4-15-35-23-9-6-5-8-22(23)26(29(35)37)28-30(38)36-27(25(19(2)34-33(36)45-28)32(40)43-18-17-41-3)20-11-13-21(14-12-20)44-31(39)24-10-7-16-42-24/h4-14,16,27H,1,15,17-18H2,2-3H3/b28-26-/t27-/m0/s1
InChIKeySEELTSUTVZZQTE-UYUFHXMSSA-N
XLogP3.14
TPSA129.64 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.66
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

methyl 5-[4-(furan-2-carbonyloxy)phenyl]-7-methyl-3-oxo-2-(2-oxo-1-prop-2-enylindol-3-ylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 3631572
2-methoxyethyl 5-[4-(furan-2-carbonyloxy)phenyl]-7-methyl-2-(1-methyl-2-oxoindol-3-ylidene)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 3555927
N,N-dimethylformamide;prop-2-enyl (2Z)-2-(1-ethyl-2-oxoindol-3-ylidene)-5-[4-(furan-2-carbonyloxy)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 90486550
methyl (2Z,5S)-2-(1-ethyl-2-oxoindol-3-ylidene)-5-[4-(furan-2-carbonyloxy)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 2064505
methyl (2Z,5S)-5-[4-(furan-2-carbonyloxy)phenyl]-2-(1-heptyl-2-oxoindol-3-ylidene)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 99657988
ethyl (2Z)-5-(furan-2-yl)-7-methyl-3-oxo-2-(2-oxo-1-prop-2-enylindol-3-ylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 2934135
methyl (2Z,5S)-5-(4-chlorophenyl)-7-methyl-3-oxo-2-(2-oxo-1-prop-2-enylindol-3-ylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 2064745
prop-2-enyl 2-(1-benzyl-2-oxoindol-3-ylidene)-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 3541338
prop-2-enyl 5-(4-methoxyphenyl)-7-methyl-3-oxo-2-(2-oxo-1-propylindol-3-ylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 3803868
ethyl (2E,5S)-5-(4-methoxyphenyl)-3-oxo-2-(2-oxo-1-prop-2-enylindol-3-ylidene)-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126390929
ethyl (2E)-5-(2-chlorophenyl)-7-methyl-3-oxo-2-(2-oxo-1-prop-2-enylindol-3-ylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 6082645
ethyl (2E,5S)-5-(2,4-dimethoxyphenyl)-7-methyl-3-oxo-2-(2-oxo-1-prop-2-enylindol-3-ylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126393890

Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl (2Z,5S)-5-[4-(furan-2-carbonyloxy)phenyl]-7-methyl-3-oxo-2-(2-oxo-1-prop-2-enylindol-3-ylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The IUPAC name of 2-methoxyethyl (2Z,5S)-5-[4-(furan-2-carbonyloxy)phenyl]-7-methyl-3-oxo-2-(2-oxo-1-prop-2-enylindol-3-ylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 98131604) is 2-methoxyethyl (2Z,5S)-5-[4-(furan-2-carbonyloxy)phenyl]-7-methyl-3-oxo-2-(2-oxo-1-prop-2-enylindol-3-ylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.
What is the SMILES notation for 2-methoxyethyl (2Z,5S)-5-[4-(furan-2-carbonyloxy)phenyl]-7-methyl-3-oxo-2-(2-oxo-1-prop-2-enylindol-3-ylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The canonical SMILES for 2-methoxyethyl (2Z,5S)-5-[4-(furan-2-carbonyloxy)phenyl]-7-methyl-3-oxo-2-(2-oxo-1-prop-2-enylindol-3-ylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is C=CCN1C(=O)/C(=c2\sc3n(c2=O)[C@@H](c2ccc(OC(=O)c4ccco4)cc2)C(C(=O)OCCOC)=C(C)N=3)c2ccccc21.
What is the InChIKey of 2-methoxyethyl (2Z,5S)-5-[4-(furan-2-carbonyloxy)phenyl]-7-methyl-3-oxo-2-(2-oxo-1-prop-2-enylindol-3-ylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The InChIKey is SEELTSUTVZZQTE-UYUFHXMSSA-N. The full InChI is InChI=1S/C33H27N3O8S/c1-4-15-35-23-9-6-5-8-22(23)26(29(35)37)28-30(38)36-27(25(19(2)34-33(36)45-28)32(40)43-18-17-41-3)20-11-13-21(14-12-20)44-31(39)24-10-7-16-42-24/h4-14,16,27H,1,15,17-18H2,2-3H3/b28-26-/t27-/m0/s1.
What are the key properties of 2-methoxyethyl (2Z,5S)-5-[4-(furan-2-carbonyloxy)phenyl]-7-methyl-3-oxo-2-(2-oxo-1-prop-2-enylindol-3-ylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
2-methoxyethyl (2Z,5S)-5-[4-(furan-2-carbonyloxy)phenyl]-7-methyl-3-oxo-2-(2-oxo-1-prop-2-enylindol-3-ylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 625.66 g/mol, XLogP of 3.14, 9 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxyethyl (2Z,5S)-5-[4-(furan-2-carbonyloxy)phenyl]-7-methyl-3-oxo-2-(2-oxo-1-prop-2-enylindol-3-ylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 98131604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).