(7Z)-5-amino-5-methyl-2,2-dioxo-2λ6-thia-3,15-diazabicyclo[14.4.0]icosa-1(20),7,16,18-tetraen-4-one

C18H27N3O3S — CID 59441004

IUPAC(7Z)-5-amino-5-methyl-2,2-dioxo-2λ6-thia-3,15-diazabicyclo[14.4.0]icosa-1(20),7,16,18-tetraen-4-one
SMILESCC1(N)C/C=C\CCCCCCNc2ccccc2S(=O)(=O)NC1=O
InChIInChI=1S/C18H27N3O3S/c1-18(19)13-9-5-3-2-4-6-10-14-20-15-11-7-8-12-16(15)25(23,24)21-17(18)22/h5,7-9,11-12,20H,2-4,6,10,13-14,19H2,1H3,(H,21,22)/b9-5-
InChIKeyDBMNEHFTCDAMMR-UITAMQMPSA-N
MW365.50 g/mol
LogP2.53
Rot. Bonds

About (7Z)-5-amino-5-methyl-2,2-dioxo-2λ6-thia-3,15-diazabicyclo[14.4.0]icosa-1(20),7,16,18-tetraen-4-one

(7Z)-5-amino-5-methyl-2,2-dioxo-2λ6-thia-3,15-diazabicyclo[14.4.0]icosa-1(20),7,16,18-tetraen-4-one (PubChem CID 59441004) has the molecular formula C18H27N3O3S and a molecular weight of 365.50 g/mol. Its IUPAC name is (7Z)-5-amino-5-methyl-2,2-dioxo-2λ6-thia-3,15-diazabicyclo[14.4.0]icosa-1(20),7,16,18-tetraen-4-one.

Molecular Properties

Compound Name(7Z)-5-amino-5-methyl-2,2-dioxo-2λ6-thia-3,15-diazabicyclo[14.4.0]icosa-1(20),7,16,18-tetraen-4-one
PubChem CID59441004
Molecular FormulaC18H27N3O3S
Molecular Weight365.50 g/mol
Exact Mass365.18
IUPAC Name(7Z)-5-amino-5-methyl-2,2-dioxo-2λ6-thia-3,15-diazabicyclo[14.4.0]icosa-1(20),7,16,18-tetraen-4-one
SMILESCC1(N)C/C=C\CCCCCCNc2ccccc2S(=O)(=O)NC1=O
InChIInChI=1S/C18H27N3O3S/c1-18(19)13-9-5-3-2-4-6-10-14-20-15-11-7-8-12-16(15)25(23,24)21-17(18)22/h5,7-9,11-12,20H,2-4,6,10,13-14,19H2,1H3,(H,21,22)/b9-5-
InChIKeyDBMNEHFTCDAMMR-UITAMQMPSA-N
XLogP2.53
TPSA101.29 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.50
LogP ≤ 52.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (7Z)-5-amino-5-methyl-2,2-dioxo-2λ6-thia-3,15-diazabicyclo[14.4.0]icosa-1(20),7,16,18-tetraen-4-one?
The IUPAC name of (7Z)-5-amino-5-methyl-2,2-dioxo-2λ6-thia-3,15-diazabicyclo[14.4.0]icosa-1(20),7,16,18-tetraen-4-one (CID 59441004) is (7Z)-5-amino-5-methyl-2,2-dioxo-2λ6-thia-3,15-diazabicyclo[14.4.0]icosa-1(20),7,16,18-tetraen-4-one.
What is the SMILES notation for (7Z)-5-amino-5-methyl-2,2-dioxo-2λ6-thia-3,15-diazabicyclo[14.4.0]icosa-1(20),7,16,18-tetraen-4-one?
The canonical SMILES for (7Z)-5-amino-5-methyl-2,2-dioxo-2λ6-thia-3,15-diazabicyclo[14.4.0]icosa-1(20),7,16,18-tetraen-4-one is CC1(N)C/C=C\CCCCCCNc2ccccc2S(=O)(=O)NC1=O.
What is the InChIKey of (7Z)-5-amino-5-methyl-2,2-dioxo-2λ6-thia-3,15-diazabicyclo[14.4.0]icosa-1(20),7,16,18-tetraen-4-one?
The InChIKey is DBMNEHFTCDAMMR-UITAMQMPSA-N. The full InChI is InChI=1S/C18H27N3O3S/c1-18(19)13-9-5-3-2-4-6-10-14-20-15-11-7-8-12-16(15)25(23,24)21-17(18)22/h5,7-9,11-12,20H,2-4,6,10,13-14,19H2,1H3,(H,21,22)/b9-5-.
What are the key properties of (7Z)-5-amino-5-methyl-2,2-dioxo-2λ6-thia-3,15-diazabicyclo[14.4.0]icosa-1(20),7,16,18-tetraen-4-one?
(7Z)-5-amino-5-methyl-2,2-dioxo-2λ6-thia-3,15-diazabicyclo[14.4.0]icosa-1(20),7,16,18-tetraen-4-one has a molecular weight of 365.50 g/mol, XLogP of 2.53, 0 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7Z)-5-amino-5-methyl-2,2-dioxo-2λ6-thia-3,15-diazabicyclo[14.4.0]icosa-1(20),7,16,18-tetraen-4-one is sourced from PubChem (CID 59441004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).