sodium 10-chloro-8-formamido-1-methyl-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-3-carboxylate

C16H11ClNNaO6S — CID 23692980

IUPACsodium 10-chloro-8-formamido-1-methyl-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-3-carboxylate
SMILESCc1cc(C(=O)[O-])cc2c1Oc1c(Cl)cc(NC=O)cc1CS2(=O)=O.[Na+]
InChIInChI=1S/C16H12ClNO6S.Na/c1-8-2-9(16(20)21)4-13-14(8)24-15-10(6-25(13,22)23)3-11(18-7-19)5-12(15)17;/h2-5,7H,6H2,1H3,(H,18,19)(H,20,21);/q;+1/p-1
InChIKeyRASRLQAHSVAHHA-UHFFFAOYSA-M
MW403.78 g/mol
LogP-1.34
Rot. Bonds3

About sodium 10-chloro-8-formamido-1-methyl-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-3-carboxylate

sodium 10-chloro-8-formamido-1-methyl-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-3-carboxylate (PubChem CID 23692980) has the molecular formula C16H11ClNNaO6S and a molecular weight of 403.78 g/mol. Its IUPAC name is sodium 10-chloro-8-formamido-1-methyl-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-3-carboxylate.

Molecular Properties

Compound Namesodium 10-chloro-8-formamido-1-methyl-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-3-carboxylate
PubChem CID23692980
Molecular FormulaC16H11ClNNaO6S
Molecular Weight403.78 g/mol
Exact Mass402.99
IUPAC Namesodium 10-chloro-8-formamido-1-methyl-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-3-carboxylate
SMILESCc1cc(C(=O)[O-])cc2c1Oc1c(Cl)cc(NC=O)cc1CS2(=O)=O.[Na+]
InChIInChI=1S/C16H12ClNO6S.Na/c1-8-2-9(16(20)21)4-13-14(8)24-15-10(6-25(13,22)23)3-11(18-7-19)5-12(15)17;/h2-5,7H,6H2,1H3,(H,18,19)(H,20,21);/q;+1/p-1
InChIKeyRASRLQAHSVAHHA-UHFFFAOYSA-M
XLogP-1.34
TPSA112.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.78
LogP ≤ 5-1.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

10-chloro-1-methyl-8-(methylamino)-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-3-carboxylic acid
CID 131728437
methyl 8-[(benzylamino)methyl]-10-chloro-1-methyl-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-3-carboxylate
CID 131728519
10-chloro-N-(diaminomethylidene)-8-(dimethylamino)-1-methyl-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-3-carboxamide
CID 11589890
methyl 10-chloro-8-(diethylaminomethyl)-1-methyl-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-3-carboxylate
CID 131728516
methyl 10-chloro-8-[(2-chloroacetyl)-(2-chloroethyl)amino]-1-methyl-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-3-carboxylate
CID 131728447
methyl 10-chloro-8-[ethyl(2-piperidin-1-ylethyl)amino]-1-methyl-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-3-carboxylate
CID 131728473
8-[acetyl(2-morpholin-4-ylethyl)amino]-10-chloro-N-(diaminomethylidene)-1-methyl-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-3-carboxamide
CID 11519625
3-[(4-amino-3,5-dichlorophenyl)sulfamoyl]-4,5-dimethylbenzoate
CID 7504123
N-(3,5-diformamidophenyl)formamide
CID 87263269
3,5-diformamidobenzoic acid
CID 88824919
3-acetamido-5-chloro-4-methylbenzoate
CID 7601901
N-(3-chloro-4-iodophenyl)formamide
CID 168651125

Frequently Asked Questions

What is the IUPAC name of sodium 10-chloro-8-formamido-1-methyl-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-3-carboxylate?
The IUPAC name of sodium 10-chloro-8-formamido-1-methyl-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-3-carboxylate (CID 23692980) is sodium 10-chloro-8-formamido-1-methyl-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-3-carboxylate.
What is the SMILES notation for sodium 10-chloro-8-formamido-1-methyl-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-3-carboxylate?
The canonical SMILES for sodium 10-chloro-8-formamido-1-methyl-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-3-carboxylate is Cc1cc(C(=O)[O-])cc2c1Oc1c(Cl)cc(NC=O)cc1CS2(=O)=O.[Na+].
What is the InChIKey of sodium 10-chloro-8-formamido-1-methyl-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-3-carboxylate?
The InChIKey is RASRLQAHSVAHHA-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H12ClNO6S.Na/c1-8-2-9(16(20)21)4-13-14(8)24-15-10(6-25(13,22)23)3-11(18-7-19)5-12(15)17;/h2-5,7H,6H2,1H3,(H,18,19)(H,20,21);/q;+1/p-1.
What are the key properties of sodium 10-chloro-8-formamido-1-methyl-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-3-carboxylate?
sodium 10-chloro-8-formamido-1-methyl-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-3-carboxylate has a molecular weight of 403.78 g/mol, XLogP of -1.34, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 10-chloro-8-formamido-1-methyl-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-3-carboxylate is sourced from PubChem (CID 23692980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).