4-[(2-chloro-3-decoxy-6-fluorophenyl)methyl]-N-(furan-2-ylmethyl)-2-methyl-3-oxo-1,4-benzothiazine-7-carboxamide

C32H38ClFN2O4S — CID 170745392

IUPAC4-[(2-chloro-3-decoxy-6-fluorophenyl)methyl]-N-(furan-2-ylmethyl)-2-methyl-3-oxo-1,4-benzothiazine-7-carboxamide
SMILESCCCCCCCCCCOc1ccc(F)c(CN2C(=O)C(C)Sc3cc(C(=O)NCc4ccco4)ccc32)c1Cl
InChIInChI=1S/C32H38ClFN2O4S/c1-3-4-5-6-7-8-9-10-17-40-28-16-14-26(34)25(30(28)33)21-36-27-15-13-23(19-29(27)41-22(2)32(36)38)31(37)35-20-24-12-11-18-39-24/h11-16,18-19,22H,3-10,17,20-21H2,1-2H3,(H,35,37)
InChIKeySSINAWFXJCJDIK-UHFFFAOYSA-N
MW601.18 g/mol
LogP8.55
Rot. Bonds15

About 4-[(2-chloro-3-decoxy-6-fluorophenyl)methyl]-N-(furan-2-ylmethyl)-2-methyl-3-oxo-1,4-benzothiazine-7-carboxamide

4-[(2-chloro-3-decoxy-6-fluorophenyl)methyl]-N-(furan-2-ylmethyl)-2-methyl-3-oxo-1,4-benzothiazine-7-carboxamide (PubChem CID 170745392) has the molecular formula C32H38ClFN2O4S and a molecular weight of 601.18 g/mol. Its IUPAC name is 4-[(2-chloro-3-decoxy-6-fluorophenyl)methyl]-N-(furan-2-ylmethyl)-2-methyl-3-oxo-1,4-benzothiazine-7-carboxamide.

Molecular Properties

Compound Name4-[(2-chloro-3-decoxy-6-fluorophenyl)methyl]-N-(furan-2-ylmethyl)-2-methyl-3-oxo-1,4-benzothiazine-7-carboxamide
PubChem CID170745392
Molecular FormulaC32H38ClFN2O4S
Molecular Weight601.18 g/mol
Exact Mass600.22
IUPAC Name4-[(2-chloro-3-decoxy-6-fluorophenyl)methyl]-N-(furan-2-ylmethyl)-2-methyl-3-oxo-1,4-benzothiazine-7-carboxamide
SMILESCCCCCCCCCCOc1ccc(F)c(CN2C(=O)C(C)Sc3cc(C(=O)NCc4ccco4)ccc32)c1Cl
InChIInChI=1S/C32H38ClFN2O4S/c1-3-4-5-6-7-8-9-10-17-40-28-16-14-26(34)25(30(28)33)21-36-27-15-13-23(19-29(27)41-22(2)32(36)38)31(37)35-20-24-12-11-18-39-24/h11-16,18-19,22H,3-10,17,20-21H2,1-2H3,(H,35,37)
InChIKeySSINAWFXJCJDIK-UHFFFAOYSA-N
XLogP8.55
TPSA71.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.18
LogP ≤ 58.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[(2-chloro-6-fluoro-3-methoxyphenyl)methyl]-N-(furan-2-ylmethyl)-2-methyl-3-oxo-1,4-benzothiazine-7-carboxamide
CID 170745385
4-[(2-chloro-3-decoxy-6-fluorophenyl)methyl]-2-methyl-3-oxo-N-[(2,4,6-trifluorophenyl)methyl]-1,4-benzothiazine-7-carboxamide
CID 170745428
4-[(2-chloro-6-fluoro-3-pentoxyphenyl)methyl]-2-methyl-3-oxo-N-[(2,4,6-trifluorophenyl)methyl]-1,4-benzothiazine-7-carboxamide
CID 170745364
4-[(2-chloro-3-ethoxy-6-fluorophenyl)methyl]-N-(furan-2-ylmethyl)-3-oxo-1,4-benzothiazine-7-carboxamide
CID 170745349
4-[(2-fluoro-6-hexoxyphenyl)methyl]-3-oxo-N-[(2,4,6-trifluorophenyl)methyl]-1,4-benzothiazine-7-carboxamide
CID 170745434
N-(furan-2-ylmethyl)-4-heptoxybenzamide
CID 3131904
2-(dimethylamino)-4-[(2-fluorophenyl)methyl]-N-(furan-2-ylmethyl)-3-oxo-1,4-benzothiazine-6-carboxamide
CID 146579297
4-[(2,6-difluoro-4-pentoxyphenyl)methyl]-3-oxo-N-[(2,4,6-trifluorophenyl)methyl]-1,4-benzothiazine-7-carboxamide
CID 170745379
3-ethoxy-N-(furan-2-ylmethyl)-4-methoxybenzamide
CID 35808851
N-benzyl-1-[(2-chloro-6-fluorophenyl)methyl]-3-methyl-2-oxopyrido[2,3-b][1,4]thiazine-7-carboxamide
CID 146525568
3-ethyl-N-(furan-2-ylmethyl)-4-methoxybenzamide
CID 110761912
N-(furan-2-ylmethyl)-2-(5-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)acetamide
CID 17033509

Frequently Asked Questions

What is the IUPAC name of 4-[(2-chloro-3-decoxy-6-fluorophenyl)methyl]-N-(furan-2-ylmethyl)-2-methyl-3-oxo-1,4-benzothiazine-7-carboxamide?
The IUPAC name of 4-[(2-chloro-3-decoxy-6-fluorophenyl)methyl]-N-(furan-2-ylmethyl)-2-methyl-3-oxo-1,4-benzothiazine-7-carboxamide (CID 170745392) is 4-[(2-chloro-3-decoxy-6-fluorophenyl)methyl]-N-(furan-2-ylmethyl)-2-methyl-3-oxo-1,4-benzothiazine-7-carboxamide.
What is the SMILES notation for 4-[(2-chloro-3-decoxy-6-fluorophenyl)methyl]-N-(furan-2-ylmethyl)-2-methyl-3-oxo-1,4-benzothiazine-7-carboxamide?
The canonical SMILES for 4-[(2-chloro-3-decoxy-6-fluorophenyl)methyl]-N-(furan-2-ylmethyl)-2-methyl-3-oxo-1,4-benzothiazine-7-carboxamide is CCCCCCCCCCOc1ccc(F)c(CN2C(=O)C(C)Sc3cc(C(=O)NCc4ccco4)ccc32)c1Cl.
What is the InChIKey of 4-[(2-chloro-3-decoxy-6-fluorophenyl)methyl]-N-(furan-2-ylmethyl)-2-methyl-3-oxo-1,4-benzothiazine-7-carboxamide?
The InChIKey is SSINAWFXJCJDIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38ClFN2O4S/c1-3-4-5-6-7-8-9-10-17-40-28-16-14-26(34)25(30(28)33)21-36-27-15-13-23(19-29(27)41-22(2)32(36)38)31(37)35-20-24-12-11-18-39-24/h11-16,18-19,22H,3-10,17,20-21H2,1-2H3,(H,35,37).
What are the key properties of 4-[(2-chloro-3-decoxy-6-fluorophenyl)methyl]-N-(furan-2-ylmethyl)-2-methyl-3-oxo-1,4-benzothiazine-7-carboxamide?
4-[(2-chloro-3-decoxy-6-fluorophenyl)methyl]-N-(furan-2-ylmethyl)-2-methyl-3-oxo-1,4-benzothiazine-7-carboxamide has a molecular weight of 601.18 g/mol, XLogP of 8.55, 15 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-chloro-3-decoxy-6-fluorophenyl)methyl]-N-(furan-2-ylmethyl)-2-methyl-3-oxo-1,4-benzothiazine-7-carboxamide is sourced from PubChem (CID 170745392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).