[(10-oxo-18-thia-2,9-diazatetracyclo[9.7.0.03,9.012,17]octadeca-1(11),2,12(17)-trien-16-ylidene)amino] 3-iodobenzoate

C22H20IN3O3S — CID 3124383

IUPAC[(10-oxo-18-thia-2,9-diazatetracyclo[9.7.0.03,9.012,17]octadeca-1(11),2,12(17)-trien-16-ylidene)amino] 3-iodobenzoate
SMILESO=C(ON=C1CCCc2c1sc1nc3n(c(=O)c21)CCCCC3)c1cccc(I)c1
InChIInChI=1S/C22H20IN3O3S/c23-14-7-4-6-13(12-14)22(28)29-25-16-9-5-8-15-18-20(30-19(15)16)24-17-10-2-1-3-11-26(17)21(18)27/h4,6-7,12H,1-3,5,8-11H2
InChIKeySWMYEKWJRHNXTG-UHFFFAOYSA-N
MW533.39 g/mol
LogP4.69
Rot. Bonds2

About [(10-oxo-18-thia-2,9-diazatetracyclo[9.7.0.03,9.012,17]octadeca-1(11),2,12(17)-trien-16-ylidene)amino] 3-iodobenzoate

[(10-oxo-18-thia-2,9-diazatetracyclo[9.7.0.03,9.012,17]octadeca-1(11),2,12(17)-trien-16-ylidene)amino] 3-iodobenzoate (PubChem CID 3124383) has the molecular formula C22H20IN3O3S and a molecular weight of 533.39 g/mol. Its IUPAC name is [(10-oxo-18-thia-2,9-diazatetracyclo[9.7.0.03,9.012,17]octadeca-1(11),2,12(17)-trien-16-ylidene)amino] 3-iodobenzoate.

Molecular Properties

Compound Name[(10-oxo-18-thia-2,9-diazatetracyclo[9.7.0.03,9.012,17]octadeca-1(11),2,12(17)-trien-16-ylidene)amino] 3-iodobenzoate
PubChem CID3124383
Molecular FormulaC22H20IN3O3S
Molecular Weight533.39 g/mol
Exact Mass533.03
IUPAC Name[(10-oxo-18-thia-2,9-diazatetracyclo[9.7.0.03,9.012,17]octadeca-1(11),2,12(17)-trien-16-ylidene)amino] 3-iodobenzoate
SMILESO=C(ON=C1CCCc2c1sc1nc3n(c(=O)c21)CCCCC3)c1cccc(I)c1
InChIInChI=1S/C22H20IN3O3S/c23-14-7-4-6-13(12-14)22(28)29-25-16-9-5-8-15-18-20(30-19(15)16)24-17-10-2-1-3-11-26(17)21(18)27/h4,6-7,12H,1-3,5,8-11H2
InChIKeySWMYEKWJRHNXTG-UHFFFAOYSA-N
XLogP4.69
TPSA73.55 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.39
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

19-thia-2,10-diazatetracyclo[10.7.0.03,10.013,18]nonadeca-1(12),2,13(18)-trien-11-one
CID 59381641
N-(3-benzamido-2-methylphenyl)-4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxamide
CID 60535056
16-(2-hydroxyphenyl)sulfanyl-10-oxo-18-thia-2,9-diazatetracyclo[9.7.0.03,9.012,17]octadeca-1(11),2,12(17),15-tetraene-15-carbaldehyde
CID 44542941
10-oxo-17-propylsulfanyl-19-thia-2,9-diazatetracyclo[9.8.0.03,9.012,18]nonadeca-1(11),2,12(18),16-tetraene-16-carbaldehyde
CID 44542944
4-methyl-N-(2-methylphenyl)-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxamide
CID 22520669
3-[(15-formyl-10-oxo-18-thia-2,9-diazatetracyclo[9.7.0.03,9.012,17]octadeca-1(11),2,12(17),15-tetraen-16-yl)sulfanyl]propanoic acid
CID 44542644
1-hydroxy-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-12-one
CID 86150310
5-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]-4-methyl-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-trien-2-one
CID 22520650
16-hydroxy-15-phenylsulfanyl-18-thia-2,9-diazatetracyclo[9.7.0.03,9.012,17]octadeca-1(11),2,12(17),13,15-pentaen-10-one
CID 3124079
5-[4-(3-hydroxyphenyl)piperazine-1-carbonyl]-4-methyl-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-trien-2-one
CID 112799068
4-methyl-2-oxo-N-(3-phenoxypropyl)-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxamide
CID 55431359
4-methyl-N-(3-nitrophenyl)-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxamide
CID 26719400

Frequently Asked Questions

What is the IUPAC name of [(10-oxo-18-thia-2,9-diazatetracyclo[9.7.0.03,9.012,17]octadeca-1(11),2,12(17)-trien-16-ylidene)amino] 3-iodobenzoate?
The IUPAC name of [(10-oxo-18-thia-2,9-diazatetracyclo[9.7.0.03,9.012,17]octadeca-1(11),2,12(17)-trien-16-ylidene)amino] 3-iodobenzoate (CID 3124383) is [(10-oxo-18-thia-2,9-diazatetracyclo[9.7.0.03,9.012,17]octadeca-1(11),2,12(17)-trien-16-ylidene)amino] 3-iodobenzoate.
What is the SMILES notation for [(10-oxo-18-thia-2,9-diazatetracyclo[9.7.0.03,9.012,17]octadeca-1(11),2,12(17)-trien-16-ylidene)amino] 3-iodobenzoate?
The canonical SMILES for [(10-oxo-18-thia-2,9-diazatetracyclo[9.7.0.03,9.012,17]octadeca-1(11),2,12(17)-trien-16-ylidene)amino] 3-iodobenzoate is O=C(ON=C1CCCc2c1sc1nc3n(c(=O)c21)CCCCC3)c1cccc(I)c1.
What is the InChIKey of [(10-oxo-18-thia-2,9-diazatetracyclo[9.7.0.03,9.012,17]octadeca-1(11),2,12(17)-trien-16-ylidene)amino] 3-iodobenzoate?
The InChIKey is SWMYEKWJRHNXTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20IN3O3S/c23-14-7-4-6-13(12-14)22(28)29-25-16-9-5-8-15-18-20(30-19(15)16)24-17-10-2-1-3-11-26(17)21(18)27/h4,6-7,12H,1-3,5,8-11H2.
What are the key properties of [(10-oxo-18-thia-2,9-diazatetracyclo[9.7.0.03,9.012,17]octadeca-1(11),2,12(17)-trien-16-ylidene)amino] 3-iodobenzoate?
[(10-oxo-18-thia-2,9-diazatetracyclo[9.7.0.03,9.012,17]octadeca-1(11),2,12(17)-trien-16-ylidene)amino] 3-iodobenzoate has a molecular weight of 533.39 g/mol, XLogP of 4.69, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(10-oxo-18-thia-2,9-diazatetracyclo[9.7.0.03,9.012,17]octadeca-1(11),2,12(17)-trien-16-ylidene)amino] 3-iodobenzoate is sourced from PubChem (CID 3124383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).