2-[5-[(Z)-[11-(4-bromophenyl)-13-oxo-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-14-ylidene]methyl]furan-2-yl]benzoic acid

C32H21BrN2O4S — CID 6522876

IUPAC2-[5-[(Z)-[11-(4-bromophenyl)-13-oxo-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-14-ylidene]methyl]furan-2-yl]benzoic acid
SMILESO=C(O)c1ccccc1-c1ccc(/C=c2\sc3n(c2=O)C(c2ccc(Br)cc2)C2=C(N=3)c3ccccc3CC2)o1
InChIInChI=1S/C32H21BrN2O4S/c33-20-12-9-19(10-13-20)29-25-15-11-18-5-1-2-6-22(18)28(25)34-32-35(29)30(36)27(40-32)17-21-14-16-26(39-21)23-7-3-4-8-24(23)31(37)38/h1-10,12-14,16-17,29H,11,15H2,(H,37,38)/b27-17-
InChIKeyYSELURSVLVSAHE-PKAZHMFMSA-N
MW609.50 g/mol
LogP6.04
Rot. Bonds4

About 2-[5-[(Z)-[11-(4-bromophenyl)-13-oxo-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-14-ylidene]methyl]furan-2-yl]benzoic acid

2-[5-[(Z)-[11-(4-bromophenyl)-13-oxo-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-14-ylidene]methyl]furan-2-yl]benzoic acid (PubChem CID 6522876) has the molecular formula C32H21BrN2O4S and a molecular weight of 609.50 g/mol. Its IUPAC name is 2-[5-[(Z)-[11-(4-bromophenyl)-13-oxo-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-14-ylidene]methyl]furan-2-yl]benzoic acid.

Molecular Properties

Compound Name2-[5-[(Z)-[11-(4-bromophenyl)-13-oxo-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-14-ylidene]methyl]furan-2-yl]benzoic acid
PubChem CID6522876
Molecular FormulaC32H21BrN2O4S
Molecular Weight609.50 g/mol
Exact Mass608.04
IUPAC Name2-[5-[(Z)-[11-(4-bromophenyl)-13-oxo-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-14-ylidene]methyl]furan-2-yl]benzoic acid
SMILESO=C(O)c1ccccc1-c1ccc(/C=c2\sc3n(c2=O)C(c2ccc(Br)cc2)C2=C(N=3)c3ccccc3CC2)o1
InChIInChI=1S/C32H21BrN2O4S/c33-20-12-9-19(10-13-20)29-25-15-11-18-5-1-2-6-22(18)28(25)34-32-35(29)30(36)27(40-32)17-21-14-16-26(39-21)23-7-3-4-8-24(23)31(37)38/h1-10,12-14,16-17,29H,11,15H2,(H,37,38)/b27-17-
InChIKeyYSELURSVLVSAHE-PKAZHMFMSA-N
XLogP6.04
TPSA84.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.50
LogP ≤ 56.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[5-[(Z)-[11-(4-bromophenyl)-13-oxo-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-14-ylidene]methyl]furan-2-yl]benzoic acid with MolForge

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Related Compounds

(11S,14Z)-11-(4-bromophenyl)-14-[[5-(5-chloro-2-methylphenyl)furan-2-yl]methylidene]-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
CID 124538841
3-[5-[(E)-[(11R)-13-oxo-11-phenyl-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-14-ylidene]methyl]furan-2-yl]benzoic acid
CID 124539259
2-chloro-4-[5-[(Z)-[11-(4-fluorophenyl)-13-oxo-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-14-ylidene]methyl]furan-2-yl]benzoic acid
CID 6522193
3-[5-[(E)-[(11R)-11-(4-methoxyphenyl)-13-oxo-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-14-ylidene]methyl]furan-2-yl]benzoic acid
CID 124538965
(11R,14Z)-14-[(5-bromo-2-hydroxyphenyl)methylidene]-11-(4-bromophenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
CID 124557514
14-[(5-methylfuran-2-yl)methylidene]-11-(4-methylphenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
CID 3767414
methyl 2-chloro-5-[5-[(E)-[(11S)-13-oxo-11-phenyl-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-14-ylidene]methyl]furan-2-yl]benzoate
CID 124539269
(14Z)-14-[[5-(4-acetylphenyl)furan-2-yl]methylidene]-11-(4-methylsulfanylphenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
CID 6024126
(14Z)-11-phenyl-14-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
CID 6514174
2-[5-[(Z)-[13-oxo-11-(4-propanoylphenyl)-15-oxa-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-14-ylidene]methyl]furan-2-yl]benzoic acid
CID 176640305
(11S,14E)-11-(4-fluorophenyl)-14-[[5-(2-methyl-4-nitrophenyl)furan-2-yl]methylidene]-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
CID 124531160
[2-[(E)-[(11R)-11-(4-bromophenyl)-13-oxo-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-14-ylidene]methyl]phenyl] acetate
CID 124538920

Frequently Asked Questions

What is the IUPAC name of 2-[5-[(Z)-[11-(4-bromophenyl)-13-oxo-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-14-ylidene]methyl]furan-2-yl]benzoic acid?
The IUPAC name of 2-[5-[(Z)-[11-(4-bromophenyl)-13-oxo-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-14-ylidene]methyl]furan-2-yl]benzoic acid (CID 6522876) is 2-[5-[(Z)-[11-(4-bromophenyl)-13-oxo-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-14-ylidene]methyl]furan-2-yl]benzoic acid.
What is the SMILES notation for 2-[5-[(Z)-[11-(4-bromophenyl)-13-oxo-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-14-ylidene]methyl]furan-2-yl]benzoic acid?
The canonical SMILES for 2-[5-[(Z)-[11-(4-bromophenyl)-13-oxo-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-14-ylidene]methyl]furan-2-yl]benzoic acid is O=C(O)c1ccccc1-c1ccc(/C=c2\sc3n(c2=O)C(c2ccc(Br)cc2)C2=C(N=3)c3ccccc3CC2)o1.
What is the InChIKey of 2-[5-[(Z)-[11-(4-bromophenyl)-13-oxo-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-14-ylidene]methyl]furan-2-yl]benzoic acid?
The InChIKey is YSELURSVLVSAHE-PKAZHMFMSA-N. The full InChI is InChI=1S/C32H21BrN2O4S/c33-20-12-9-19(10-13-20)29-25-15-11-18-5-1-2-6-22(18)28(25)34-32-35(29)30(36)27(40-32)17-21-14-16-26(39-21)23-7-3-4-8-24(23)31(37)38/h1-10,12-14,16-17,29H,11,15H2,(H,37,38)/b27-17-.
What are the key properties of 2-[5-[(Z)-[11-(4-bromophenyl)-13-oxo-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-14-ylidene]methyl]furan-2-yl]benzoic acid?
2-[5-[(Z)-[11-(4-bromophenyl)-13-oxo-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-14-ylidene]methyl]furan-2-yl]benzoic acid has a molecular weight of 609.50 g/mol, XLogP of 6.04, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(Z)-[11-(4-bromophenyl)-13-oxo-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-14-ylidene]methyl]furan-2-yl]benzoic acid is sourced from PubChem (CID 6522876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).