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

C32H20ClFN2O4S — CID 6522193

IUPAC2-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
SMILESO=C(O)c1ccc(-c2ccc(/C=c3\sc4n(c3=O)C(c3ccc(F)cc3)C3=C(N=4)c4ccccc4CC3)o2)cc1Cl
InChIInChI=1S/C32H20ClFN2O4S/c33-25-15-19(8-12-23(25)31(38)39)26-14-11-21(40-26)16-27-30(37)36-29(18-5-9-20(34)10-6-18)24-13-7-17-3-1-2-4-22(17)28(24)35-32(36)41-27/h1-6,8-12,14-16,29H,7,13H2,(H,38,39)/b27-16-
InChIKeyQCEVHXBQTNHJCQ-YUMHPJSZSA-N
MW583.04 g/mol
LogP6.07
Rot. Bonds4

About 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

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 (PubChem CID 6522193) has the molecular formula C32H20ClFN2O4S and a molecular weight of 583.04 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-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
PubChem CID6522193
Molecular FormulaC32H20ClFN2O4S
Molecular Weight583.04 g/mol
Exact Mass582.08
IUPAC Name2-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
SMILESO=C(O)c1ccc(-c2ccc(/C=c3\sc4n(c3=O)C(c3ccc(F)cc3)C3=C(N=4)c4ccccc4CC3)o2)cc1Cl
InChIInChI=1S/C32H20ClFN2O4S/c33-25-15-19(8-12-23(25)31(38)39)26-14-11-21(40-26)16-27-30(37)36-29(18-5-9-20(34)10-6-18)24-13-7-17-3-1-2-4-22(17)28(24)35-32(36)41-27/h1-6,8-12,14-16,29H,7,13H2,(H,38,39)/b27-16-
InChIKeyQCEVHXBQTNHJCQ-YUMHPJSZSA-N
XLogP6.07
TPSA84.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.04
LogP ≤ 56.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

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
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-[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
11-(4-chlorophenyl)-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 3489535
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
(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
(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
(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
3-[5-[(E)-[(11R)-11-(3-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 124531218
(11S,14E)-14-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-11-(3-nitrophenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
CID 124531137
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
(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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(O)c1ccc(-c2ccc(/C=c3\sc4n(c3=O)C(c3ccc(F)cc3)C3=C(N=4)c4ccccc4CC3)o2)cc1Cl.
What is the InChIKey of 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?
The InChIKey is QCEVHXBQTNHJCQ-YUMHPJSZSA-N. The full InChI is InChI=1S/C32H20ClFN2O4S/c33-25-15-19(8-12-23(25)31(38)39)26-14-11-21(40-26)16-27-30(37)36-29(18-5-9-20(34)10-6-18)24-13-7-17-3-1-2-4-22(17)28(24)35-32(36)41-27/h1-6,8-12,14-16,29H,7,13H2,(H,38,39)/b27-16-.
What are the key properties of 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?
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 has a molecular weight of 583.04 g/mol, XLogP of 6.07, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 6522193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).