(2S)-2-methyl-4-[2-[5-(2-methyl-1,3-thiazol-4-yl)-2,3-dihydroindol-1-yl]-2-oxoethyl]-1,4-benzoxazin-3-one

C23H21N3O3S — CID 33322384

IUPAC(2S)-2-methyl-4-[2-[5-(2-methyl-1,3-thiazol-4-yl)-2,3-dihydroindol-1-yl]-2-oxoethyl]-1,4-benzoxazin-3-one
SMILESCc1nc(-c2ccc3c(c2)CCN3C(=O)CN2C(=O)[C@H](C)Oc3ccccc32)cs1
InChIInChI=1S/C23H21N3O3S/c1-14-23(28)26(20-5-3-4-6-21(20)29-14)12-22(27)25-10-9-17-11-16(7-8-19(17)25)18-13-30-15(2)24-18/h3-8,11,13-14H,9-10,12H2,1-2H3/t14-/m0/s1
InChIKeyREDHNQBGYRVTQT-AWEZNQCLSA-N
MW419.51 g/mol
LogP3.82
Rot. Bonds3

About (2S)-2-methyl-4-[2-[5-(2-methyl-1,3-thiazol-4-yl)-2,3-dihydroindol-1-yl]-2-oxoethyl]-1,4-benzoxazin-3-one

(2S)-2-methyl-4-[2-[5-(2-methyl-1,3-thiazol-4-yl)-2,3-dihydroindol-1-yl]-2-oxoethyl]-1,4-benzoxazin-3-one (PubChem CID 33322384) has the molecular formula C23H21N3O3S and a molecular weight of 419.51 g/mol. Its IUPAC name is (2S)-2-methyl-4-[2-[5-(2-methyl-1,3-thiazol-4-yl)-2,3-dihydroindol-1-yl]-2-oxoethyl]-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name(2S)-2-methyl-4-[2-[5-(2-methyl-1,3-thiazol-4-yl)-2,3-dihydroindol-1-yl]-2-oxoethyl]-1,4-benzoxazin-3-one
PubChem CID33322384
Molecular FormulaC23H21N3O3S
Molecular Weight419.51 g/mol
Exact Mass419.13
IUPAC Name(2S)-2-methyl-4-[2-[5-(2-methyl-1,3-thiazol-4-yl)-2,3-dihydroindol-1-yl]-2-oxoethyl]-1,4-benzoxazin-3-one
SMILESCc1nc(-c2ccc3c(c2)CCN3C(=O)CN2C(=O)[C@H](C)Oc3ccccc32)cs1
InChIInChI=1S/C23H21N3O3S/c1-14-23(28)26(20-5-3-4-6-21(20)29-14)12-22(27)25-10-9-17-11-16(7-8-19(17)25)18-13-30-15(2)24-18/h3-8,11,13-14H,9-10,12H2,1-2H3/t14-/m0/s1
InChIKeyREDHNQBGYRVTQT-AWEZNQCLSA-N
XLogP3.82
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.51
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N,N-diethyl-4-[2-[5-(2-methyl-1,3-thiazol-4-yl)-2,3-dihydroindol-1-yl]-2-oxoethyl]piperazine-1-carboxamide
CID 37194992
3-cyclopentyl-1-[5-(2-methyl-1,3-thiazol-4-yl)-2,3-dihydroindol-1-yl]propan-1-one
CID 18270362
2-(1H-benzimidazol-2-ylsulfanyl)-1-[5-(2-methyl-1,3-thiazol-4-yl)-2,3-dihydroindol-1-yl]ethanone
CID 46644068
2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-1-[5-(2-methyl-1,3-thiazol-4-yl)-2,3-dihydroindol-1-yl]ethanone
CID 18206501
2-(2,4-difluorophenyl)sulfanyl-1-[5-(2-methyl-1,3-thiazol-4-yl)-2,3-dihydroindol-1-yl]ethanone
CID 18280412
2-[[(4R)-4-(hydroxymethyl)-2,3-dihydrochromen-4-yl]amino]-1-[5-(2-methyl-1,3-thiazol-4-yl)-2,3-dihydroindol-1-yl]ethanone
CID 100710526
2-(3-methoxyphenyl)-1-[5-(2-methyl-1,3-thiazol-4-yl)-2,3-dihydroindol-1-yl]ethanone
CID 27899486
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl-methylamino]-1-[5-(2-methyl-1,3-thiazol-4-yl)-2,3-dihydroindol-1-yl]ethanone
CID 126767182
8-chloro-1,3-dimethyl-7-[2-[5-(2-methyl-1,3-thiazol-4-yl)-2,3-dihydroindol-1-yl]-2-oxoethyl]purine-2,6-dione
CID 24526015
3-[2-[5-(2-methyl-1,3-thiazol-4-yl)-2,3-dihydroindol-1-yl]-2-oxoethoxy]benzonitrile
CID 25477722
3-methyl-2-[2-[5-(2-methyl-1,3-thiazol-4-yl)-2,3-dihydroindol-1-yl]-2-oxoethyl]sulfanylthieno[3,2-d]pyrimidin-4-one
CID 33346804
(2S)-2-methyl-4-(2-oxo-2-piperidin-1-ylethyl)-1,4-benzoxazin-3-one
CID 1455485

Frequently Asked Questions

What is the IUPAC name of (2S)-2-methyl-4-[2-[5-(2-methyl-1,3-thiazol-4-yl)-2,3-dihydroindol-1-yl]-2-oxoethyl]-1,4-benzoxazin-3-one?
The IUPAC name of (2S)-2-methyl-4-[2-[5-(2-methyl-1,3-thiazol-4-yl)-2,3-dihydroindol-1-yl]-2-oxoethyl]-1,4-benzoxazin-3-one (CID 33322384) is (2S)-2-methyl-4-[2-[5-(2-methyl-1,3-thiazol-4-yl)-2,3-dihydroindol-1-yl]-2-oxoethyl]-1,4-benzoxazin-3-one.
What is the SMILES notation for (2S)-2-methyl-4-[2-[5-(2-methyl-1,3-thiazol-4-yl)-2,3-dihydroindol-1-yl]-2-oxoethyl]-1,4-benzoxazin-3-one?
The canonical SMILES for (2S)-2-methyl-4-[2-[5-(2-methyl-1,3-thiazol-4-yl)-2,3-dihydroindol-1-yl]-2-oxoethyl]-1,4-benzoxazin-3-one is Cc1nc(-c2ccc3c(c2)CCN3C(=O)CN2C(=O)[C@H](C)Oc3ccccc32)cs1.
What is the InChIKey of (2S)-2-methyl-4-[2-[5-(2-methyl-1,3-thiazol-4-yl)-2,3-dihydroindol-1-yl]-2-oxoethyl]-1,4-benzoxazin-3-one?
The InChIKey is REDHNQBGYRVTQT-AWEZNQCLSA-N. The full InChI is InChI=1S/C23H21N3O3S/c1-14-23(28)26(20-5-3-4-6-21(20)29-14)12-22(27)25-10-9-17-11-16(7-8-19(17)25)18-13-30-15(2)24-18/h3-8,11,13-14H,9-10,12H2,1-2H3/t14-/m0/s1.
What are the key properties of (2S)-2-methyl-4-[2-[5-(2-methyl-1,3-thiazol-4-yl)-2,3-dihydroindol-1-yl]-2-oxoethyl]-1,4-benzoxazin-3-one?
(2S)-2-methyl-4-[2-[5-(2-methyl-1,3-thiazol-4-yl)-2,3-dihydroindol-1-yl]-2-oxoethyl]-1,4-benzoxazin-3-one has a molecular weight of 419.51 g/mol, XLogP of 3.82, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-methyl-4-[2-[5-(2-methyl-1,3-thiazol-4-yl)-2,3-dihydroindol-1-yl]-2-oxoethyl]-1,4-benzoxazin-3-one is sourced from PubChem (CID 33322384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).