[[amino-[(2,10-dimethyl-5,5-dioxo-6H-benzo[c]thiochromene-3-carbonyl)amino]methylidene]amino] formate

C18H17N3O5S — CID 173224978

IUPAC[[amino-[(2,10-dimethyl-5,5-dioxo-6H-benzo[c]thiochromene-3-carbonyl)amino]methylidene]amino] formate
SMILESCc1cc2c(cc1C(=O)NC(N)=NOC=O)S(=O)(=O)Cc1cccc(C)c1-2
InChIInChI=1S/C18H17N3O5S/c1-10-4-3-5-12-8-27(24,25)15-7-13(11(2)6-14(15)16(10)12)17(23)20-18(19)21-26-9-22/h3-7,9H,8H2,1-2H3,(H3,19,20,21,23)
InChIKeyPQABMBVRISAZFJ-UHFFFAOYSA-N
MW387.42 g/mol
LogP1.39
Rot. Bonds3

About [[amino-[(2,10-dimethyl-5,5-dioxo-6H-benzo[c]thiochromene-3-carbonyl)amino]methylidene]amino] formate

[[amino-[(2,10-dimethyl-5,5-dioxo-6H-benzo[c]thiochromene-3-carbonyl)amino]methylidene]amino] formate (PubChem CID 173224978) has the molecular formula C18H17N3O5S and a molecular weight of 387.42 g/mol. Its IUPAC name is [[amino-[(2,10-dimethyl-5,5-dioxo-6H-benzo[c]thiochromene-3-carbonyl)amino]methylidene]amino] formate.

Molecular Properties

Compound Name[[amino-[(2,10-dimethyl-5,5-dioxo-6H-benzo[c]thiochromene-3-carbonyl)amino]methylidene]amino] formate
PubChem CID173224978
Molecular FormulaC18H17N3O5S
Molecular Weight387.42 g/mol
Exact Mass387.09
IUPAC Name[[amino-[(2,10-dimethyl-5,5-dioxo-6H-benzo[c]thiochromene-3-carbonyl)amino]methylidene]amino] formate
SMILESCc1cc2c(cc1C(=O)NC(N)=NOC=O)S(=O)(=O)Cc1cccc(C)c1-2
InChIInChI=1S/C18H17N3O5S/c1-10-4-3-5-12-8-27(24,25)15-7-13(11(2)6-14(15)16(10)12)17(23)20-18(19)21-26-9-22/h3-7,9H,8H2,1-2H3,(H3,19,20,21,23)
InChIKeyPQABMBVRISAZFJ-UHFFFAOYSA-N
XLogP1.39
TPSA127.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.42
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [[amino-[(2,10-dimethyl-5,5-dioxo-6H-benzo[c]thiochromene-3-carbonyl)amino]methylidene]amino] formate?
The IUPAC name of [[amino-[(2,10-dimethyl-5,5-dioxo-6H-benzo[c]thiochromene-3-carbonyl)amino]methylidene]amino] formate (CID 173224978) is [[amino-[(2,10-dimethyl-5,5-dioxo-6H-benzo[c]thiochromene-3-carbonyl)amino]methylidene]amino] formate.
What is the SMILES notation for [[amino-[(2,10-dimethyl-5,5-dioxo-6H-benzo[c]thiochromene-3-carbonyl)amino]methylidene]amino] formate?
The canonical SMILES for [[amino-[(2,10-dimethyl-5,5-dioxo-6H-benzo[c]thiochromene-3-carbonyl)amino]methylidene]amino] formate is Cc1cc2c(cc1C(=O)NC(N)=NOC=O)S(=O)(=O)Cc1cccc(C)c1-2.
What is the InChIKey of [[amino-[(2,10-dimethyl-5,5-dioxo-6H-benzo[c]thiochromene-3-carbonyl)amino]methylidene]amino] formate?
The InChIKey is PQABMBVRISAZFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O5S/c1-10-4-3-5-12-8-27(24,25)15-7-13(11(2)6-14(15)16(10)12)17(23)20-18(19)21-26-9-22/h3-7,9H,8H2,1-2H3,(H3,19,20,21,23).
What are the key properties of [[amino-[(2,10-dimethyl-5,5-dioxo-6H-benzo[c]thiochromene-3-carbonyl)amino]methylidene]amino] formate?
[[amino-[(2,10-dimethyl-5,5-dioxo-6H-benzo[c]thiochromene-3-carbonyl)amino]methylidene]amino] formate has a molecular weight of 387.42 g/mol, XLogP of 1.39, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [[amino-[(2,10-dimethyl-5,5-dioxo-6H-benzo[c]thiochromene-3-carbonyl)amino]methylidene]amino] formate is sourced from PubChem (CID 173224978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).