4-[(5-chlorothiophen-2-yl)methyl]-N-(furan-2-ylmethyl)-3-oxo-1,4-benzothiazine-6-carboxamide

C19H15ClN2O3S2 — CID 146579296

IUPAC4-[(5-chlorothiophen-2-yl)methyl]-N-(furan-2-ylmethyl)-3-oxo-1,4-benzothiazine-6-carboxamide
SMILESO=C(NCc1ccco1)c1ccc2c(c1)N(Cc1ccc(Cl)s1)C(=O)CS2
InChIInChI=1S/C19H15ClN2O3S2/c20-17-6-4-14(27-17)10-22-15-8-12(3-5-16(15)26-11-18(22)23)19(24)21-9-13-2-1-7-25-13/h1-8H,9-11H2,(H,21,24)
InChIKeyZQVRFHJYSMDIJH-UHFFFAOYSA-N
MW418.93 g/mol
LogP4.56
Rot. Bonds5

About 4-[(5-chlorothiophen-2-yl)methyl]-N-(furan-2-ylmethyl)-3-oxo-1,4-benzothiazine-6-carboxamide

4-[(5-chlorothiophen-2-yl)methyl]-N-(furan-2-ylmethyl)-3-oxo-1,4-benzothiazine-6-carboxamide (PubChem CID 146579296) has the molecular formula C19H15ClN2O3S2 and a molecular weight of 418.93 g/mol. Its IUPAC name is 4-[(5-chlorothiophen-2-yl)methyl]-N-(furan-2-ylmethyl)-3-oxo-1,4-benzothiazine-6-carboxamide.

Molecular Properties

Compound Name4-[(5-chlorothiophen-2-yl)methyl]-N-(furan-2-ylmethyl)-3-oxo-1,4-benzothiazine-6-carboxamide
PubChem CID146579296
Molecular FormulaC19H15ClN2O3S2
Molecular Weight418.93 g/mol
Exact Mass418.02
IUPAC Name4-[(5-chlorothiophen-2-yl)methyl]-N-(furan-2-ylmethyl)-3-oxo-1,4-benzothiazine-6-carboxamide
SMILESO=C(NCc1ccco1)c1ccc2c(c1)N(Cc1ccc(Cl)s1)C(=O)CS2
InChIInChI=1S/C19H15ClN2O3S2/c20-17-6-4-14(27-17)10-22-15-8-12(3-5-16(15)26-11-18(22)23)19(24)21-9-13-2-1-7-25-13/h1-8H,9-11H2,(H,21,24)
InChIKeyZQVRFHJYSMDIJH-UHFFFAOYSA-N
XLogP4.56
TPSA62.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.93
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[(2-cyanophenyl)methyl]-N-(furan-2-ylmethyl)-3-oxo-1,4-benzothiazine-6-carboxamide
CID 146579072
N-(furan-2-ylmethyl)-3-oxo-4-[[3-(trifluoromethyl)phenyl]methyl]-1,4-benzothiazine-6-carboxamide
CID 142502310
N-(furan-2-ylmethyl)-4-[2-(3-methylphenyl)ethyl]-3-oxo-1,4-benzothiazine-6-carboxamide
CID 161084593
4-[(2-chloro-3-ethoxy-6-fluorophenyl)methyl]-N-(furan-2-ylmethyl)-3-oxo-1,4-benzothiazine-7-carboxamide
CID 170745349
N-(furan-2-ylmethyl)-4-[(2-oxopyrido[2,3-b][1,4]thiazin-1-yl)methyl]benzamide
CID 46277487
4-benzyl-6-[3-(furan-2-yl)propanoyl]-1,4-benzothiazin-3-one
CID 152959970
4-[(3-chlorophenyl)methyl]-3-oxo-N-(thiophen-2-ylmethyl)-1,4-benzothiazine-6-carboxamide
CID 4165949
4-[(4-chlorophenyl)methyl]-N-[(4-fluorophenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxamide
CID 4160209
N-(furan-2-ylmethyl)-2-[(3-oxo-1,4-benzothiazin-4-yl)methyl]-1,3-thiazole-4-carboxamide
CID 3968650
N-(furan-2-ylmethyl)-5-methyl-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 4668742
4-[(2-chloro-4-fluorophenyl)methyl]-3-oxo-N-(thiophen-2-ylmethyl)-1,4-benzothiazine-6-carboxamide
CID 22421967
4-ethyl-3-oxo-N-(thiophen-2-ylmethyl)-1,4-benzothiazine-6-carboxamide
CID 4671133

Frequently Asked Questions

What is the IUPAC name of 4-[(5-chlorothiophen-2-yl)methyl]-N-(furan-2-ylmethyl)-3-oxo-1,4-benzothiazine-6-carboxamide?
The IUPAC name of 4-[(5-chlorothiophen-2-yl)methyl]-N-(furan-2-ylmethyl)-3-oxo-1,4-benzothiazine-6-carboxamide (CID 146579296) is 4-[(5-chlorothiophen-2-yl)methyl]-N-(furan-2-ylmethyl)-3-oxo-1,4-benzothiazine-6-carboxamide.
What is the SMILES notation for 4-[(5-chlorothiophen-2-yl)methyl]-N-(furan-2-ylmethyl)-3-oxo-1,4-benzothiazine-6-carboxamide?
The canonical SMILES for 4-[(5-chlorothiophen-2-yl)methyl]-N-(furan-2-ylmethyl)-3-oxo-1,4-benzothiazine-6-carboxamide is O=C(NCc1ccco1)c1ccc2c(c1)N(Cc1ccc(Cl)s1)C(=O)CS2.
What is the InChIKey of 4-[(5-chlorothiophen-2-yl)methyl]-N-(furan-2-ylmethyl)-3-oxo-1,4-benzothiazine-6-carboxamide?
The InChIKey is ZQVRFHJYSMDIJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClN2O3S2/c20-17-6-4-14(27-17)10-22-15-8-12(3-5-16(15)26-11-18(22)23)19(24)21-9-13-2-1-7-25-13/h1-8H,9-11H2,(H,21,24).
What are the key properties of 4-[(5-chlorothiophen-2-yl)methyl]-N-(furan-2-ylmethyl)-3-oxo-1,4-benzothiazine-6-carboxamide?
4-[(5-chlorothiophen-2-yl)methyl]-N-(furan-2-ylmethyl)-3-oxo-1,4-benzothiazine-6-carboxamide has a molecular weight of 418.93 g/mol, XLogP of 4.56, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-chlorothiophen-2-yl)methyl]-N-(furan-2-ylmethyl)-3-oxo-1,4-benzothiazine-6-carboxamide is sourced from PubChem (CID 146579296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).