tert-butyl N-[4-[[3-[(2-methyl-3-oxo-4H-1,4-benzothiazine-6-carbonyl)amino]phenyl]sulfanylamino]phenyl]carbamate

C27H28N4O4S2 — CID 166899427

IUPACtert-butyl N-[4-[[3-[(2-methyl-3-oxo-4H-1,4-benzothiazine-6-carbonyl)amino]phenyl]sulfanylamino]phenyl]carbamate
SMILESCC1Sc2ccc(C(=O)Nc3cccc(SNc4ccc(NC(=O)OC(C)(C)C)cc4)c3)cc2NC1=O
InChIInChI=1S/C27H28N4O4S2/c1-16-24(32)30-22-14-17(8-13-23(22)36-16)25(33)28-20-6-5-7-21(15-20)37-31-19-11-9-18(10-12-19)29-26(34)35-27(2,3)4/h5-16,31H,1-4H3,(H,28,33)(H,29,34)(H,30,32)
InChIKeyICZLCFJWDFUKMT-UHFFFAOYSA-N
MW536.68 g/mol
LogP6.84
Rot. Bonds6

About tert-butyl N-[4-[[3-[(2-methyl-3-oxo-4H-1,4-benzothiazine-6-carbonyl)amino]phenyl]sulfanylamino]phenyl]carbamate

tert-butyl N-[4-[[3-[(2-methyl-3-oxo-4H-1,4-benzothiazine-6-carbonyl)amino]phenyl]sulfanylamino]phenyl]carbamate (PubChem CID 166899427) has the molecular formula C27H28N4O4S2 and a molecular weight of 536.68 g/mol. Its IUPAC name is tert-butyl N-[4-[[3-[(2-methyl-3-oxo-4H-1,4-benzothiazine-6-carbonyl)amino]phenyl]sulfanylamino]phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[[3-[(2-methyl-3-oxo-4H-1,4-benzothiazine-6-carbonyl)amino]phenyl]sulfanylamino]phenyl]carbamate
PubChem CID166899427
Molecular FormulaC27H28N4O4S2
Molecular Weight536.68 g/mol
Exact Mass536.16
IUPAC Nametert-butyl N-[4-[[3-[(2-methyl-3-oxo-4H-1,4-benzothiazine-6-carbonyl)amino]phenyl]sulfanylamino]phenyl]carbamate
SMILESCC1Sc2ccc(C(=O)Nc3cccc(SNc4ccc(NC(=O)OC(C)(C)C)cc4)c3)cc2NC1=O
InChIInChI=1S/C27H28N4O4S2/c1-16-24(32)30-22-14-17(8-13-23(22)36-16)25(33)28-20-6-5-7-21(15-20)37-31-19-11-9-18(10-12-19)29-26(34)35-27(2,3)4/h5-16,31H,1-4H3,(H,28,33)(H,29,34)(H,30,32)
InChIKeyICZLCFJWDFUKMT-UHFFFAOYSA-N
XLogP6.84
TPSA108.56 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.68
LogP ≤ 56.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[[3-[(2-methyl-3-oxo-4H-1,4-benzothiazine-6-carbonyl)amino]phenyl]sulfanylamino]phenyl]carbamate?
The IUPAC name of tert-butyl N-[4-[[3-[(2-methyl-3-oxo-4H-1,4-benzothiazine-6-carbonyl)amino]phenyl]sulfanylamino]phenyl]carbamate (CID 166899427) is tert-butyl N-[4-[[3-[(2-methyl-3-oxo-4H-1,4-benzothiazine-6-carbonyl)amino]phenyl]sulfanylamino]phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[[3-[(2-methyl-3-oxo-4H-1,4-benzothiazine-6-carbonyl)amino]phenyl]sulfanylamino]phenyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[[3-[(2-methyl-3-oxo-4H-1,4-benzothiazine-6-carbonyl)amino]phenyl]sulfanylamino]phenyl]carbamate is CC1Sc2ccc(C(=O)Nc3cccc(SNc4ccc(NC(=O)OC(C)(C)C)cc4)c3)cc2NC1=O.
What is the InChIKey of tert-butyl N-[4-[[3-[(2-methyl-3-oxo-4H-1,4-benzothiazine-6-carbonyl)amino]phenyl]sulfanylamino]phenyl]carbamate?
The InChIKey is ICZLCFJWDFUKMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N4O4S2/c1-16-24(32)30-22-14-17(8-13-23(22)36-16)25(33)28-20-6-5-7-21(15-20)37-31-19-11-9-18(10-12-19)29-26(34)35-27(2,3)4/h5-16,31H,1-4H3,(H,28,33)(H,29,34)(H,30,32).
What are the key properties of tert-butyl N-[4-[[3-[(2-methyl-3-oxo-4H-1,4-benzothiazine-6-carbonyl)amino]phenyl]sulfanylamino]phenyl]carbamate?
tert-butyl N-[4-[[3-[(2-methyl-3-oxo-4H-1,4-benzothiazine-6-carbonyl)amino]phenyl]sulfanylamino]phenyl]carbamate has a molecular weight of 536.68 g/mol, XLogP of 6.84, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[[3-[(2-methyl-3-oxo-4H-1,4-benzothiazine-6-carbonyl)amino]phenyl]sulfanylamino]phenyl]carbamate is sourced from PubChem (CID 166899427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).