sodium 2-methyl-3-[(5-methyl-1,3-thiazol-2-yl)carbamoyl]-1,1-dioxo-1lambda6,2-benzothiazin-4-olate

C14H12N3NaO4S2 — CID 4051

IUPACsodium 2-methyl-3-[(5-methyl-1,3-thiazol-2-yl)carbamoyl]-1,1-dioxo-1lambda6,2-benzothiazin-4-olate
SMILESCc1cnc(NC(=O)C2=C([O-])c3ccccc3S(=O)(=O)N2C)s1.[Na+]
InChIInChI=1S/C14H13N3O4S2.Na/c1-8-7-15-14(22-8)16-13(19)11-12(18)9-5-3-4-6-10(9)23(20,21)17(11)2;/h3-7,18H,1-2H3,(H,15,16,19);/q;+1/p-1
InChIKeyPTCPMRKGGUPNDO-UHFFFAOYSA-M
MW373.39 g/mol
LogP-2.24
Rot. Bonds2

About sodium 2-methyl-3-[(5-methyl-1,3-thiazol-2-yl)carbamoyl]-1,1-dioxo-1lambda6,2-benzothiazin-4-olate

sodium 2-methyl-3-[(5-methyl-1,3-thiazol-2-yl)carbamoyl]-1,1-dioxo-1lambda6,2-benzothiazin-4-olate (PubChem CID 4051) has the molecular formula C14H12N3NaO4S2 and a molecular weight of 373.39 g/mol. Its IUPAC name is sodium 2-methyl-3-[(5-methyl-1,3-thiazol-2-yl)carbamoyl]-1,1-dioxo-1lambda6,2-benzothiazin-4-olate.

Molecular Properties

Compound Namesodium 2-methyl-3-[(5-methyl-1,3-thiazol-2-yl)carbamoyl]-1,1-dioxo-1lambda6,2-benzothiazin-4-olate
PubChem CID4051
Molecular FormulaC14H12N3NaO4S2
Molecular Weight373.39 g/mol
Exact Mass373.02
IUPAC Namesodium 2-methyl-3-[(5-methyl-1,3-thiazol-2-yl)carbamoyl]-1,1-dioxo-1lambda6,2-benzothiazin-4-olate
SMILESCc1cnc(NC(=O)C2=C([O-])c3ccccc3S(=O)(=O)N2C)s1.[Na+]
InChIInChI=1S/C14H13N3O4S2.Na/c1-8-7-15-14(22-8)16-13(19)11-12(18)9-5-3-4-6-10(9)23(20,21)17(11)2;/h3-7,18H,1-2H3,(H,15,16,19);/q;+1/p-1
InChIKeyPTCPMRKGGUPNDO-UHFFFAOYSA-M
XLogP-2.24
TPSA102.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.39
LogP ≤ 5-2.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of sodium 2-methyl-3-[(5-methyl-1,3-thiazol-2-yl)carbamoyl]-1,1-dioxo-1lambda6,2-benzothiazin-4-olate?
The IUPAC name of sodium 2-methyl-3-[(5-methyl-1,3-thiazol-2-yl)carbamoyl]-1,1-dioxo-1lambda6,2-benzothiazin-4-olate (CID 4051) is sodium 2-methyl-3-[(5-methyl-1,3-thiazol-2-yl)carbamoyl]-1,1-dioxo-1lambda6,2-benzothiazin-4-olate.
What is the SMILES notation for sodium 2-methyl-3-[(5-methyl-1,3-thiazol-2-yl)carbamoyl]-1,1-dioxo-1lambda6,2-benzothiazin-4-olate?
The canonical SMILES for sodium 2-methyl-3-[(5-methyl-1,3-thiazol-2-yl)carbamoyl]-1,1-dioxo-1lambda6,2-benzothiazin-4-olate is Cc1cnc(NC(=O)C2=C([O-])c3ccccc3S(=O)(=O)N2C)s1.[Na+].
What is the InChIKey of sodium 2-methyl-3-[(5-methyl-1,3-thiazol-2-yl)carbamoyl]-1,1-dioxo-1lambda6,2-benzothiazin-4-olate?
The InChIKey is PTCPMRKGGUPNDO-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H13N3O4S2.Na/c1-8-7-15-14(22-8)16-13(19)11-12(18)9-5-3-4-6-10(9)23(20,21)17(11)2;/h3-7,18H,1-2H3,(H,15,16,19);/q;+1/p-1.
What are the key properties of sodium 2-methyl-3-[(5-methyl-1,3-thiazol-2-yl)carbamoyl]-1,1-dioxo-1lambda6,2-benzothiazin-4-olate?
sodium 2-methyl-3-[(5-methyl-1,3-thiazol-2-yl)carbamoyl]-1,1-dioxo-1lambda6,2-benzothiazin-4-olate has a molecular weight of 373.39 g/mol, XLogP of -2.24, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-methyl-3-[(5-methyl-1,3-thiazol-2-yl)carbamoyl]-1,1-dioxo-1lambda6,2-benzothiazin-4-olate is sourced from PubChem (CID 4051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).