(2S)-1'-methyl-1-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]spiro[4H-3,1-benzoxazine-2,3'-indole]-2'-one

C21H18N4O3S2 — CID 41387404

IUPAC(2S)-1'-methyl-1-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]spiro[4H-3,1-benzoxazine-2,3'-indole]-2'-one
SMILESCc1nnc(SCC(=O)N2c3ccccc3CO[C@@]23C(=O)N(C)c2ccccc23)s1
InChIInChI=1S/C21H18N4O3S2/c1-13-22-23-20(30-13)29-12-18(26)25-16-9-5-3-7-14(16)11-28-21(25)15-8-4-6-10-17(15)24(2)19(21)27/h3-10H,11-12H2,1-2H3/t21-/m0/s1
InChIKeyFJRXFWGVJXRQFN-NRFANRHFSA-N
MW438.53 g/mol
LogP3.33
Rot. Bonds3

About (2S)-1'-methyl-1-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]spiro[4H-3,1-benzoxazine-2,3'-indole]-2'-one

(2S)-1'-methyl-1-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]spiro[4H-3,1-benzoxazine-2,3'-indole]-2'-one (PubChem CID 41387404) has the molecular formula C21H18N4O3S2 and a molecular weight of 438.53 g/mol. Its IUPAC name is (2S)-1'-methyl-1-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]spiro[4H-3,1-benzoxazine-2,3'-indole]-2'-one.

Molecular Properties

Compound Name(2S)-1'-methyl-1-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]spiro[4H-3,1-benzoxazine-2,3'-indole]-2'-one
PubChem CID41387404
Molecular FormulaC21H18N4O3S2
Molecular Weight438.53 g/mol
Exact Mass438.08
IUPAC Name(2S)-1'-methyl-1-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]spiro[4H-3,1-benzoxazine-2,3'-indole]-2'-one
SMILESCc1nnc(SCC(=O)N2c3ccccc3CO[C@@]23C(=O)N(C)c2ccccc23)s1
InChIInChI=1S/C21H18N4O3S2/c1-13-22-23-20(30-13)29-12-18(26)25-16-9-5-3-7-14(16)11-28-21(25)15-8-4-6-10-17(15)24(2)19(21)27/h3-10H,11-12H2,1-2H3/t21-/m0/s1
InChIKeyFJRXFWGVJXRQFN-NRFANRHFSA-N
XLogP3.33
TPSA75.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.53
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S)-1'-methyl-1-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]spiro[4H-3,1-benzoxazine-2,3'-indole]-2'-one?
The IUPAC name of (2S)-1'-methyl-1-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]spiro[4H-3,1-benzoxazine-2,3'-indole]-2'-one (CID 41387404) is (2S)-1'-methyl-1-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]spiro[4H-3,1-benzoxazine-2,3'-indole]-2'-one.
What is the SMILES notation for (2S)-1'-methyl-1-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]spiro[4H-3,1-benzoxazine-2,3'-indole]-2'-one?
The canonical SMILES for (2S)-1'-methyl-1-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]spiro[4H-3,1-benzoxazine-2,3'-indole]-2'-one is Cc1nnc(SCC(=O)N2c3ccccc3CO[C@@]23C(=O)N(C)c2ccccc23)s1.
What is the InChIKey of (2S)-1'-methyl-1-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]spiro[4H-3,1-benzoxazine-2,3'-indole]-2'-one?
The InChIKey is FJRXFWGVJXRQFN-NRFANRHFSA-N. The full InChI is InChI=1S/C21H18N4O3S2/c1-13-22-23-20(30-13)29-12-18(26)25-16-9-5-3-7-14(16)11-28-21(25)15-8-4-6-10-17(15)24(2)19(21)27/h3-10H,11-12H2,1-2H3/t21-/m0/s1.
What are the key properties of (2S)-1'-methyl-1-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]spiro[4H-3,1-benzoxazine-2,3'-indole]-2'-one?
(2S)-1'-methyl-1-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]spiro[4H-3,1-benzoxazine-2,3'-indole]-2'-one has a molecular weight of 438.53 g/mol, XLogP of 3.33, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1'-methyl-1-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]spiro[4H-3,1-benzoxazine-2,3'-indole]-2'-one is sourced from PubChem (CID 41387404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).