6-[2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]sulfanyl]acetyl]-4H-1,4-benzoxazin-3-one

C19H13ClN2O3S2 — CID 43815973

IUPAC6-[2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]sulfanyl]acetyl]-4H-1,4-benzoxazin-3-one
SMILESO=C1COc2ccc(C(=O)CSc3nc(-c4ccc(Cl)cc4)cs3)cc2N1
InChIInChI=1S/C19H13ClN2O3S2/c20-13-4-1-11(2-5-13)15-9-26-19(22-15)27-10-16(23)12-3-6-17-14(7-12)21-18(24)8-25-17/h1-7,9H,8,10H2,(H,21,24)
InChIKeySFJVLEPMUNJDAM-UHFFFAOYSA-N
MW416.91 g/mol
LogP4.77
Rot. Bonds5

About 6-[2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]sulfanyl]acetyl]-4H-1,4-benzoxazin-3-one

6-[2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]sulfanyl]acetyl]-4H-1,4-benzoxazin-3-one (PubChem CID 43815973) has the molecular formula C19H13ClN2O3S2 and a molecular weight of 416.91 g/mol. Its IUPAC name is 6-[2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]sulfanyl]acetyl]-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-[2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]sulfanyl]acetyl]-4H-1,4-benzoxazin-3-one
PubChem CID43815973
Molecular FormulaC19H13ClN2O3S2
Molecular Weight416.91 g/mol
Exact Mass416.01
IUPAC Name6-[2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]sulfanyl]acetyl]-4H-1,4-benzoxazin-3-one
SMILESO=C1COc2ccc(C(=O)CSc3nc(-c4ccc(Cl)cc4)cs3)cc2N1
InChIInChI=1S/C19H13ClN2O3S2/c20-13-4-1-11(2-5-13)15-9-26-19(22-15)27-10-16(23)12-3-6-17-14(7-12)21-18(24)8-25-17/h1-7,9H,8,10H2,(H,21,24)
InChIKeySFJVLEPMUNJDAM-UHFFFAOYSA-N
XLogP4.77
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.91
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 6-[2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]sulfanyl]acetyl]-4H-1,4-benzoxazin-3-one with MolForge

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Launch Full Analysis

Related Compounds

6-[2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4H-1,4-benzoxazin-3-one
CID 2653212
ethyl 2-[2-[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]sulfanyl-1,3-thiazol-4-yl]acetate
CID 2480088
6-(2-chloro-1,3-thiazol-4-yl)-4H-1,4-benzoxazin-3-one
CID 116968112
6-[2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4H-1,4-benzoxazin-3-one
CID 7901557
[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 3-(4-chlorophenyl)sulfanylpropanoate
CID 3552776
6-[2-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]acetyl]-4H-1,4-benzoxazin-3-one
CID 7878668
6-[2-[[5-[(4-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4H-1,4-benzoxazin-3-one
CID 2661098
6-(2-quinolin-2-ylsulfanylacetyl)-4H-1,4-benzoxazin-3-one
CID 7755416
6-[6-(4-chlorophenyl)-2-pyridinyl]-4H-1,4-benzoxazin-3-one
CID 86093145
6-[2-(hydroxymethyl)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
CID 116867442
6-(2-amino-1,3-thiazol-4-yl)-4H-1,4-benzoxazin-3-one
CID 2061961
6-(3-bromopropanoyl)-4H-1,4-benzoxazin-3-one
CID 82136356

Frequently Asked Questions

What is the IUPAC name of 6-[2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]sulfanyl]acetyl]-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-[2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]sulfanyl]acetyl]-4H-1,4-benzoxazin-3-one (CID 43815973) is 6-[2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]sulfanyl]acetyl]-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-[2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]sulfanyl]acetyl]-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-[2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]sulfanyl]acetyl]-4H-1,4-benzoxazin-3-one is O=C1COc2ccc(C(=O)CSc3nc(-c4ccc(Cl)cc4)cs3)cc2N1.
What is the InChIKey of 6-[2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]sulfanyl]acetyl]-4H-1,4-benzoxazin-3-one?
The InChIKey is SFJVLEPMUNJDAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13ClN2O3S2/c20-13-4-1-11(2-5-13)15-9-26-19(22-15)27-10-16(23)12-3-6-17-14(7-12)21-18(24)8-25-17/h1-7,9H,8,10H2,(H,21,24).
What are the key properties of 6-[2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]sulfanyl]acetyl]-4H-1,4-benzoxazin-3-one?
6-[2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]sulfanyl]acetyl]-4H-1,4-benzoxazin-3-one has a molecular weight of 416.91 g/mol, XLogP of 4.77, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]sulfanyl]acetyl]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 43815973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).