methyl (1S,2R,3S,7Z,10R)-7-[[5-(4-bromophenyl)furan-2-yl]methylidene]-3-methyl-8-oxo-17-oxa-6-thia-4,9-diazapentacyclo[8.7.0.01,3.05,9.011,16]heptadeca-4,11,13,15-tetraene-2-carboxylate

C27H19BrN2O5S — CID 98647849

IUPACmethyl (1S,2R,3S,7Z,10R)-7-[[5-(4-bromophenyl)furan-2-yl]methylidene]-3-methyl-8-oxo-17-oxa-6-thia-4,9-diazapentacyclo[8.7.0.01,3.05,9.011,16]heptadeca-4,11,13,15-tetraene-2-carboxylate
SMILESCOC(=O)[C@H]1[C@]23Oc4ccccc4[C@H]2n2c(s/c(=C\c4ccc(-c5ccc(Br)cc5)o4)c2=O)=N[C@@]13C
InChIInChI=1S/C27H19BrN2O5S/c1-26-21(24(32)33-2)27(26)22(17-5-3-4-6-19(17)35-27)30-23(31)20(36-25(30)29-26)13-16-11-12-18(34-16)14-7-9-15(28)10-8-14/h3-13,21-22H,1-2H3/b20-13-/t21-,22-,26+,27+/m1/s1
InChIKeyTYTPXBPIOZVXAW-IICXEALCSA-N
MW563.43 g/mol
LogP3.68
Rot. Bonds3

About methyl (1S,2R,3S,7Z,10R)-7-[[5-(4-bromophenyl)furan-2-yl]methylidene]-3-methyl-8-oxo-17-oxa-6-thia-4,9-diazapentacyclo[8.7.0.01,3.05,9.011,16]heptadeca-4,11,13,15-tetraene-2-carboxylate

methyl (1S,2R,3S,7Z,10R)-7-[[5-(4-bromophenyl)furan-2-yl]methylidene]-3-methyl-8-oxo-17-oxa-6-thia-4,9-diazapentacyclo[8.7.0.01,3.05,9.011,16]heptadeca-4,11,13,15-tetraene-2-carboxylate (PubChem CID 98647849) has the molecular formula C27H19BrN2O5S and a molecular weight of 563.43 g/mol. Its IUPAC name is methyl (1S,2R,3S,7Z,10R)-7-[[5-(4-bromophenyl)furan-2-yl]methylidene]-3-methyl-8-oxo-17-oxa-6-thia-4,9-diazapentacyclo[8.7.0.01,3.05,9.011,16]heptadeca-4,11,13,15-tetraene-2-carboxylate.

Molecular Properties

Compound Namemethyl (1S,2R,3S,7Z,10R)-7-[[5-(4-bromophenyl)furan-2-yl]methylidene]-3-methyl-8-oxo-17-oxa-6-thia-4,9-diazapentacyclo[8.7.0.01,3.05,9.011,16]heptadeca-4,11,13,15-tetraene-2-carboxylate
PubChem CID98647849
Molecular FormulaC27H19BrN2O5S
Molecular Weight563.43 g/mol
Exact Mass562.02
IUPAC Namemethyl (1S,2R,3S,7Z,10R)-7-[[5-(4-bromophenyl)furan-2-yl]methylidene]-3-methyl-8-oxo-17-oxa-6-thia-4,9-diazapentacyclo[8.7.0.01,3.05,9.011,16]heptadeca-4,11,13,15-tetraene-2-carboxylate
SMILESCOC(=O)[C@H]1[C@]23Oc4ccccc4[C@H]2n2c(s/c(=C\c4ccc(-c5ccc(Br)cc5)o4)c2=O)=N[C@@]13C
InChIInChI=1S/C27H19BrN2O5S/c1-26-21(24(32)33-2)27(26)22(17-5-3-4-6-19(17)35-27)30-23(31)20(36-25(30)29-26)13-16-11-12-18(34-16)14-7-9-15(28)10-8-14/h3-13,21-22H,1-2H3/b20-13-/t21-,22-,26+,27+/m1/s1
InChIKeyTYTPXBPIOZVXAW-IICXEALCSA-N
XLogP3.68
TPSA83.03 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.43
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze methyl (1S,2R,3S,7Z,10R)-7-[[5-(4-bromophenyl)furan-2-yl]methylidene]-3-methyl-8-oxo-17-oxa-6-thia-4,9-diazapentacyclo[8.7.0.01,3.05,9.011,16]heptadeca-4,11,13,15-tetraene-2-carboxylate with MolForge

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Related Compounds

methyl (1S,9R,16S)-13-[[5-(4-bromophenyl)furan-2-yl]methylidene]-9-methyl-14-oxo-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraene-16-carboxylate
CID 129444947
methyl (1R,2R,3S,7Z,10R)-7-[(2-hydroxy-3-methoxyphenyl)methylidene]-3-methyl-8-oxo-17-oxa-6-thia-4,9-diazapentacyclo[8.7.0.01,3.05,9.011,16]heptadeca-4,11,13,15-tetraene-2-carboxylate
CID 51552403
methyl (1R,2R,3R,7Z,10R)-7-[(2-hydroxy-3-methoxyphenyl)methylidene]-3-methyl-8-oxo-17-oxa-6-thia-4,9-diazapentacyclo[8.7.0.01,3.05,9.011,16]heptadeca-4,11,13,15-tetraene-2-carboxylate
CID 98310806
methyl (1S,2R,3S,7Z,10R)-7-[(3,5-dichloro-2-hydroxyphenyl)methylidene]-3-methyl-8-oxo-17-oxa-6-thia-4,9-diazapentacyclo[8.7.0.01,3.05,9.011,16]heptadeca-4,11,13,15-tetraene-2-carboxylate
CID 98647860
methyl 13-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-9-methyl-14-oxo-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraene-16-carboxylate
CID 5002952
methyl (1S,9S,13E,16R)-13-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-9-methyl-14-oxo-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraene-16-carboxylate
CID 40737743
methyl 13-[(4-bromophenyl)methylidene]-9-methyl-14-oxo-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraene-16-carboxylate
CID 71834053
methyl (1R,9S,13Z,16R)-9-methyl-13-[(5-methylfuran-2-yl)methylidene]-14-oxo-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraene-16-carboxylate
CID 98149119
(2E,5S)-2-[[5-(4-bromophenyl)furan-2-yl]methylidene]-N,N-diethyl-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 126092062
ethyl 2-[[5-(4-bromophenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5-(2-propan-2-yloxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 4288493
methyl (2E)-2-[[5-(4-bromophenyl)furan-2-yl]methylidene]-5-(2,4-dimethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 22307144
methyl (2Z)-2-[[5-(4-bromophenyl)furan-2-yl]methylidene]-5-(2,4-dimethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 6090446

Frequently Asked Questions

What is the IUPAC name of methyl (1S,2R,3S,7Z,10R)-7-[[5-(4-bromophenyl)furan-2-yl]methylidene]-3-methyl-8-oxo-17-oxa-6-thia-4,9-diazapentacyclo[8.7.0.01,3.05,9.011,16]heptadeca-4,11,13,15-tetraene-2-carboxylate?
The IUPAC name of methyl (1S,2R,3S,7Z,10R)-7-[[5-(4-bromophenyl)furan-2-yl]methylidene]-3-methyl-8-oxo-17-oxa-6-thia-4,9-diazapentacyclo[8.7.0.01,3.05,9.011,16]heptadeca-4,11,13,15-tetraene-2-carboxylate (CID 98647849) is methyl (1S,2R,3S,7Z,10R)-7-[[5-(4-bromophenyl)furan-2-yl]methylidene]-3-methyl-8-oxo-17-oxa-6-thia-4,9-diazapentacyclo[8.7.0.01,3.05,9.011,16]heptadeca-4,11,13,15-tetraene-2-carboxylate.
What is the SMILES notation for methyl (1S,2R,3S,7Z,10R)-7-[[5-(4-bromophenyl)furan-2-yl]methylidene]-3-methyl-8-oxo-17-oxa-6-thia-4,9-diazapentacyclo[8.7.0.01,3.05,9.011,16]heptadeca-4,11,13,15-tetraene-2-carboxylate?
The canonical SMILES for methyl (1S,2R,3S,7Z,10R)-7-[[5-(4-bromophenyl)furan-2-yl]methylidene]-3-methyl-8-oxo-17-oxa-6-thia-4,9-diazapentacyclo[8.7.0.01,3.05,9.011,16]heptadeca-4,11,13,15-tetraene-2-carboxylate is COC(=O)[C@H]1[C@]23Oc4ccccc4[C@H]2n2c(s/c(=C\c4ccc(-c5ccc(Br)cc5)o4)c2=O)=N[C@@]13C.
What is the InChIKey of methyl (1S,2R,3S,7Z,10R)-7-[[5-(4-bromophenyl)furan-2-yl]methylidene]-3-methyl-8-oxo-17-oxa-6-thia-4,9-diazapentacyclo[8.7.0.01,3.05,9.011,16]heptadeca-4,11,13,15-tetraene-2-carboxylate?
The InChIKey is TYTPXBPIOZVXAW-IICXEALCSA-N. The full InChI is InChI=1S/C27H19BrN2O5S/c1-26-21(24(32)33-2)27(26)22(17-5-3-4-6-19(17)35-27)30-23(31)20(36-25(30)29-26)13-16-11-12-18(34-16)14-7-9-15(28)10-8-14/h3-13,21-22H,1-2H3/b20-13-/t21-,22-,26+,27+/m1/s1.
What are the key properties of methyl (1S,2R,3S,7Z,10R)-7-[[5-(4-bromophenyl)furan-2-yl]methylidene]-3-methyl-8-oxo-17-oxa-6-thia-4,9-diazapentacyclo[8.7.0.01,3.05,9.011,16]heptadeca-4,11,13,15-tetraene-2-carboxylate?
methyl (1S,2R,3S,7Z,10R)-7-[[5-(4-bromophenyl)furan-2-yl]methylidene]-3-methyl-8-oxo-17-oxa-6-thia-4,9-diazapentacyclo[8.7.0.01,3.05,9.011,16]heptadeca-4,11,13,15-tetraene-2-carboxylate has a molecular weight of 563.43 g/mol, XLogP of 3.68, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,2R,3S,7Z,10R)-7-[[5-(4-bromophenyl)furan-2-yl]methylidene]-3-methyl-8-oxo-17-oxa-6-thia-4,9-diazapentacyclo[8.7.0.01,3.05,9.011,16]heptadeca-4,11,13,15-tetraene-2-carboxylate is sourced from PubChem (CID 98647849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).