6-[2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]propanoyl]-4H-1,4-benzoxazin-3-one

C18H13ClN2O3S2 — CID 42986681

IUPAC6-[2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]propanoyl]-4H-1,4-benzoxazin-3-one
SMILESCC(Sc1nc2cc(Cl)ccc2s1)C(=O)c1ccc2c(c1)NC(=O)CO2
InChIInChI=1S/C18H13ClN2O3S2/c1-9(25-18-21-13-7-11(19)3-5-15(13)26-18)17(23)10-2-4-14-12(6-10)20-16(22)8-24-14/h2-7,9H,8H2,1H3,(H,20,22)
InChIKeyXNSMBDXHRXPUSQ-UHFFFAOYSA-N
MW404.90 g/mol
LogP4.64
Rot. Bonds4

About 6-[2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]propanoyl]-4H-1,4-benzoxazin-3-one

6-[2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]propanoyl]-4H-1,4-benzoxazin-3-one (PubChem CID 42986681) has the molecular formula C18H13ClN2O3S2 and a molecular weight of 404.90 g/mol. Its IUPAC name is 6-[2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]propanoyl]-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-[2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]propanoyl]-4H-1,4-benzoxazin-3-one
PubChem CID42986681
Molecular FormulaC18H13ClN2O3S2
Molecular Weight404.90 g/mol
Exact Mass404.01
IUPAC Name6-[2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]propanoyl]-4H-1,4-benzoxazin-3-one
SMILESCC(Sc1nc2cc(Cl)ccc2s1)C(=O)c1ccc2c(c1)NC(=O)CO2
InChIInChI=1S/C18H13ClN2O3S2/c1-9(25-18-21-13-7-11(19)3-5-15(13)26-18)17(23)10-2-4-14-12(6-10)20-16(22)8-24-14/h2-7,9H,8H2,1H3,(H,20,22)
InChIKeyXNSMBDXHRXPUSQ-UHFFFAOYSA-N
XLogP4.64
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.90
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 6-[2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]propanoyl]-4H-1,4-benzoxazin-3-one with MolForge

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Launch Full Analysis

Related Compounds

6-[(2R)-2-(4-methylquinolin-2-yl)sulfanylpropanoyl]-4H-1,4-benzoxazin-3-one
CID 27261162
6-[2-(5-chloroindol-1-yl)propanoyl]-4H-1,4-benzoxazin-3-one
CID 84571808
6-(2-bromo-2-chloroacetyl)-4H-1,4-benzoxazin-3-one
CID 116863892
2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-1-morpholin-4-ylpropan-1-one
CID 16525767
6-(2,2-dichloroacetyl)-4H-1,4-benzoxazin-3-one
CID 116827168
2-(1,3-benzothiazol-2-ylsulfanyl)-1-(4-chlorophenyl)propan-1-one
CID 43412942
6-[2-[[5-(methylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanoyl]-4H-1,4-benzoxazin-3-one
CID 55477110
N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)-3-oxo-4H-1,4-benzoxazine-6-carboxamide
CID 17462651
6-[(2R)-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]propanoyl]-4H-1,4-benzoxazin-3-one
CID 25345205
(2S)-2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-(3-chlorophenyl)propanamide
CID 7795829
(2S)-2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-1-pyrrolidin-1-ylpropan-1-one
CID 7795906
6-[(2S)-2-[3-[(2S)-butan-2-yl]-4-oxoquinazolin-2-yl]sulfanylpropanoyl]-4H-1,4-benzoxazin-3-one
CID 25493242

Frequently Asked Questions

What is the IUPAC name of 6-[2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]propanoyl]-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-[2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]propanoyl]-4H-1,4-benzoxazin-3-one (CID 42986681) is 6-[2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]propanoyl]-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-[2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]propanoyl]-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-[2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]propanoyl]-4H-1,4-benzoxazin-3-one is CC(Sc1nc2cc(Cl)ccc2s1)C(=O)c1ccc2c(c1)NC(=O)CO2.
What is the InChIKey of 6-[2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]propanoyl]-4H-1,4-benzoxazin-3-one?
The InChIKey is XNSMBDXHRXPUSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClN2O3S2/c1-9(25-18-21-13-7-11(19)3-5-15(13)26-18)17(23)10-2-4-14-12(6-10)20-16(22)8-24-14/h2-7,9H,8H2,1H3,(H,20,22).
What are the key properties of 6-[2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]propanoyl]-4H-1,4-benzoxazin-3-one?
6-[2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]propanoyl]-4H-1,4-benzoxazin-3-one has a molecular weight of 404.90 g/mol, XLogP of 4.64, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]propanoyl]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 42986681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).